(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one

C112H112F6N26O12 — CID 159850904

IUPAC(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
SMILESC[C@@H]1Nc2ccn3ncc(c3n2)CC(=O)C[C@H](C)Oc2ccc(F)cc21.C[C@H]1CC(=O)Cc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)C(C)(C)COc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)CCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C20H21FN4O2.2C19H19FN4O2.2C18H18FN5O2.C18H17FN4O2/c1-12-15-9-14(21)4-5-16(15)27-11-20(2,3)17(26)8-13-10-22-25-7-6-18(23-12)24-19(13)25;2*1-11-7-15(25)8-13-10-21-24-6-5-18(23-19(13)24)22-12(2)16-9-14(20)3-4-17(16)26-11;2*1-11-14-9-13(19)2-3-15(14)26-7-5-20-17(25)8-12-10-21-24-6-4-16(22-11)23-18(12)24;1-11-15-9-13(19)2-3-16(15)25-7-5-14(24)8-12-10-20-23-6-4-17(21-11)22-18(12)23/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24);2*3-6,9-12H,7-8H2,1-2H3,(H,22,23);2*2-4,6,9-11H,5,7-8H2,1H3,(H,20,25)(H,22,23);2-4,6,9-11H,5,7-8H2,1H3,(H,21,22)/t12-;11-,12+;11-,12-;3*11-/m100111/s1
InChIKeyNPXNXTZZUJFNHX-PTIZZOAESA-N
MW2128.29 g/mol
LogP17.34
Rot. Bonds

About (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one

(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one (PubChem CID 159850904) has the molecular formula C112H112F6N26O12 and a molecular weight of 2128.29 g/mol. Its IUPAC name is (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one.

Molecular Properties

Compound Name(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
PubChem CID159850904
Molecular FormulaC112H112F6N26O12
Molecular Weight2128.29 g/mol
Exact Mass2126.89
IUPAC Name(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
SMILESC[C@@H]1Nc2ccn3ncc(c3n2)CC(=O)C[C@H](C)Oc2ccc(F)cc21.C[C@H]1CC(=O)Cc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)C(C)(C)COc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)CCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C20H21FN4O2.2C19H19FN4O2.2C18H18FN5O2.C18H17FN4O2/c1-12-15-9-14(21)4-5-16(15)27-11-20(2,3)17(26)8-13-10-22-25-7-6-18(23-12)24-19(13)25;2*1-11-7-15(25)8-13-10-21-24-6-5-18(23-19(13)24)22-12(2)16-9-14(20)3-4-17(16)26-11;2*1-11-14-9-13(19)2-3-15(14)26-7-5-20-17(25)8-12-10-21-24-6-4-16(22-11)23-18(12)24;1-11-15-9-13(19)2-3-16(15)25-7-5-14(24)8-12-10-20-23-6-4-17(21-11)22-18(12)23/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24);2*3-6,9-12H,7-8H2,1-2H3,(H,22,23);2*2-4,6,9-11H,5,7-8H2,1H3,(H,20,25)(H,22,23);2-4,6,9-11H,5,7-8H2,1H3,(H,21,22)/t12-;11-,12+;11-,12-;3*11-/m100111/s1
InChIKeyNPXNXTZZUJFNHX-PTIZZOAESA-N
XLogP17.34
TPSA435.18 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.29
LogP ≤ 517.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one with MolForge

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Related Compounds

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,14,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one
CID 146209368
(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-14λ6-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene 14,14-dioxide
CID 166635466
(3R,12E)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,12,15(22),16,19-octaen-14-ol
CID 167076895
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
(3R,12R)-6-fluoro-12-(1-fluoroethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 139501067
(3R,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291118
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137157933
(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291139
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
(3R,12R)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291109
(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291105
6-fluoro-11-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137284239

Frequently Asked Questions

What is the IUPAC name of (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one?
The IUPAC name of (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one (CID 159850904) is (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one.
What is the SMILES notation for (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one?
The canonical SMILES for (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one is C[C@@H]1Nc2ccn3ncc(c3n2)CC(=O)C[C@H](C)Oc2ccc(F)cc21.C[C@H]1CC(=O)Cc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)C(C)(C)COc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)CCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21.C[C@H]1Nc2ccn3ncc(c3n2)CC(=O)NCCOc2ccc(F)cc21.
What is the InChIKey of (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one?
The InChIKey is NPXNXTZZUJFNHX-PTIZZOAESA-N. The full InChI is InChI=1S/C20H21FN4O2.2C19H19FN4O2.2C18H18FN5O2.C18H17FN4O2/c1-12-15-9-14(21)4-5-16(15)27-11-20(2,3)17(26)8-13-10-22-25-7-6-18(23-12)24-19(13)25;2*1-11-7-15(25)8-13-10-21-24-6-5-18(23-19(13)24)22-12(2)16-9-14(20)3-4-17(16)26-11;2*1-11-14-9-13(19)2-3-15(14)26-7-5-20-17(25)8-12-10-21-24-6-4-16(22-11)23-18(12)24;1-11-15-9-13(19)2-3-16(15)25-7-5-14(24)8-12-10-20-23-6-4-17(21-11)22-18(12)23/h4-7,9-10,12H,8,11H2,1-3H3,(H,23,24);2*3-6,9-12H,7-8H2,1-2H3,(H,22,23);2*2-4,6,9-11H,5,7-8H2,1H3,(H,20,25)(H,22,23);2-4,6,9-11H,5,7-8H2,1H3,(H,21,22)/t12-;11-,12+;11-,12-;3*11-/m100111/s1.
What are the key properties of (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one?
(3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one has a molecular weight of 2128.29 g/mol, XLogP of 17.34, 0 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;bis((3R)-6-fluoro-3-methyl-10-oxa-2,13,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one);(3R)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one;(3R)-6-fluoro-3,12,12-trimethyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-13-one is sourced from PubChem (CID 159850904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).