(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C24H25ClFN3O3 — CID 167653915

IUPAC(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)Cn1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@@H]1CCCCN21
InChIInChI=1S/C24H25ClFN3O3/c1-13(2)11-29-17-10-15(19-16(26)7-5-8-18(19)30)21(25)22-20(17)23(27-24(29)31)28-9-4-3-6-14(28)12-32-22/h5,7-8,10,13-14,30H,3-4,6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVGJGPMXRMXUVCW-AWEZNQCLSA-N
MW457.93 g/mol
LogP4.97
Rot. Bonds3

About (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 167653915) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID167653915
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)Cn1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@@H]1CCCCN21
InChIInChI=1S/C24H25ClFN3O3/c1-13(2)11-29-17-10-15(19-16(26)7-5-8-18(19)30)21(25)22-20(17)23(27-24(29)31)28-9-4-3-6-14(28)12-32-22/h5,7-8,10,13-14,30H,3-4,6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVGJGPMXRMXUVCW-AWEZNQCLSA-N
XLogP4.97
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Related Compounds

(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(1-methylpiperidin-4-yl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155261050
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159275
11-chloro-15-(2,4-diethyl-3-pyridinyl)-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165158807
(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-15-(2-propan-2-ylphenyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167589682
(7R)-11-chloro-12-(2,3-difluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 167558807
12-(2-chloro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159524
(7S)-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167585434
(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate
CID 167578884
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-[2-methyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839945
(7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164839872
(7R)-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167226901
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 164840004

Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 167653915) is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is CC(C)Cn1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@@H]1CCCCN21.
What is the InChIKey of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is VGJGPMXRMXUVCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-13(2)11-29-17-10-15(19-16(26)7-5-8-18(19)30)21(25)22-20(17)23(27-24(29)31)28-9-4-3-6-14(28)12-32-22/h5,7-8,10,13-14,30H,3-4,6,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 457.93 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(2-methylpropyl)-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 167653915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).