(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

C18H18FN5O2 — CID 146209368

IUPAC(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
SMILESC[C@H]1CC(=O)Nc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C18H18FN5O2/c1-10-7-17(25)22-14-9-20-24-6-5-16(23-18(14)24)21-11(2)13-8-12(19)3-4-15(13)26-10/h3-6,8-11H,7H2,1-2H3,(H,21,23)(H,22,25)/t10-,11+/m0/s1
InChIKeyPJIYRXNCPSUHBH-WDEREUQCSA-N
MW355.37 g/mol
LogP3.15
Rot. Bonds

About (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

(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 (PubChem CID 146209368) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146209368
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name(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
SMILESC[C@H]1CC(=O)Nc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIInChI=1S/C18H18FN5O2/c1-10-7-17(25)22-14-9-20-24-6-5-16(23-18(14)24)21-11(2)13-8-12(19)3-4-15(13)26-10/h3-6,8-11H,7H2,1-2H3,(H,21,23)(H,22,25)/t10-,11+/m0/s1
InChIKeyPJIYRXNCPSUHBH-WDEREUQCSA-N
XLogP3.15
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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,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,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,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
(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
CID 157067639
(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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC(=O)Nc2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1.
What is the InChIKey of (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?
The InChIKey is PJIYRXNCPSUHBH-WDEREUQCSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-10-7-17(25)22-14-9-20-24-6-5-16(23-18(14)24)21-11(2)13-8-12(19)3-4-15(13)26-10/h3-6,8-11H,7H2,1-2H3,(H,21,23)(H,22,25)/t10-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.37 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146209368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).