(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C23H21ClF2N2O3 — CID 167559361

IUPAC(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC[C@H]1CC[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(C)c3=O)N2C1
InChIInChI=1S/C23H21ClF2N2O3/c1-11-6-7-12-10-31-22-21(28(12)9-11)13-8-14(24)17(18-15(25)4-3-5-16(18)29)19(26)20(13)27(2)23(22)30/h3-5,8,11-12,29H,6-7,9-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyQSQSNFLUONPMAW-NWDGAFQWSA-N
MW446.88 g/mol
LogP4.84
Rot. Bonds1

About (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167559361) has the molecular formula C23H21ClF2N2O3 and a molecular weight of 446.88 g/mol. Its IUPAC name is (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID167559361
Molecular FormulaC23H21ClF2N2O3
Molecular Weight446.88 g/mol
Exact Mass446.12
IUPAC Name(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC[C@H]1CC[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(C)c3=O)N2C1
InChIInChI=1S/C23H21ClF2N2O3/c1-11-6-7-12-10-31-22-21(28(12)9-11)13-8-14(24)17(18-15(25)4-3-5-16(18)29)19(26)20(13)27(2)23(22)30/h3-5,8,11-12,29H,6-7,9-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyQSQSNFLUONPMAW-NWDGAFQWSA-N
XLogP4.84
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Related Compounds

16-chloro-14-fluoro-4,5,12,15-tetramethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167204108
(2S)-7-chloro-2-[(dimethylamino)methyl]-10-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 165088526
tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite
CID 167654607
16-chloro-14-fluoro-15-(2-hydroxy-6-methylphenyl)-4-methyl-12-[(1-methylpyrrolidin-2-yl)methyl]-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056470
(4S,7R)-16-chloro-9-[2-(dimethylamino)ethyl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167621318
bis((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione);(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167597188
(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;(12S)-7-chloro-12-[(dimethylamino)methyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(2-fluoro-6-hydroxyphenyl)-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164956460
17-chloro-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
CID 166055801
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylbenzamide
CID 166055769
2-[(4S,7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-9-yl]acetamide
CID 167562667
4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 166055760

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167559361) is (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C[C@H]1CC[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(C)c3=O)N2C1.
What is the InChIKey of (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is QSQSNFLUONPMAW-NWDGAFQWSA-N. The full InChI is InChI=1S/C23H21ClF2N2O3/c1-11-6-7-12-10-31-22-21(28(12)9-11)13-8-14(24)17(18-15(25)4-3-5-16(18)29)19(26)20(13)27(2)23(22)30/h3-5,8,11-12,29H,6-7,9-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
(4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 446.88 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,12-dimethyl-9-oxa-2,12-diazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167559361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).