(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C19H19FN4O2S — CID 148784945

IUPAC(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@@H]1c2cc(F)ccc2S[C@@H](C)COC(=O)c2cnn3ccc(nc23)N1C
InChIInChI=1S/C19H19FN4O2S/c1-11-10-26-19(25)15-9-21-24-7-6-17(22-18(15)24)23(3)12(2)14-8-13(20)4-5-16(14)27-11/h4-9,11-12H,10H2,1-3H3/t11-,12+/m0/s1
InChIKeyOLAUQJJLDWYSTK-NWDGAFQWSA-N
MW386.45 g/mol
LogP3.72
Rot. Bonds

About (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 148784945) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID148784945
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESC[C@@H]1c2cc(F)ccc2S[C@@H](C)COC(=O)c2cnn3ccc(nc23)N1C
InChIInChI=1S/C19H19FN4O2S/c1-11-10-26-19(25)15-9-21-24-7-6-17(22-18(15)24)23(3)12(2)14-8-13(20)4-5-16(14)27-11/h4-9,11-12H,10H2,1-3H3/t11-,12+/m0/s1
InChIKeyOLAUQJJLDWYSTK-NWDGAFQWSA-N
XLogP3.72
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Related Compounds

(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155449385
(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
6-fluoro-2-methyl-10-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-heptaen-14-one
CID 118265538
(6R,14R)-9-fluoro-15-methylidene-16-oxa-2,19,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 167251916
(6R)-9-fluoro-16-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 118530185
(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
CID 159624684
(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
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 146530179
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
(6R,14S,19R)-9-fluoro-3,13,17-trioxa-2,11,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449552
(7R,15S)-10-fluoro-15-methyl-14-oxa-2,17,21,22,25-pentazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553862
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-1-thia-3-azoniacyclobuta-2,3-diene
CID 163828715

Frequently Asked Questions

What is the IUPAC name of (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 148784945) is (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is C[C@@H]1c2cc(F)ccc2S[C@@H](C)COC(=O)c2cnn3ccc(nc23)N1C.
What is the InChIKey of (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is OLAUQJJLDWYSTK-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-11-10-26-19(25)15-9-21-24-7-6-17(22-18(15)24)23(3)12(2)14-8-13(20)4-5-16(14)27-11/h4-9,11-12H,10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 386.45 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S)-6-fluoro-2,3,11-trimethyl-13-oxa-10-thia-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 148784945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).