(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C29H31FN6O3 — CID 155460218

IUPAC(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C29H31FN6O3/c1-15(2)25-27(26(16(3)4)33-14-32-25)36-20-10-17(23-19(30)6-5-7-21(23)37)11-22-24(20)28(34-29(36)38)35-9-8-31-12-18(35)13-39-22/h5-7,10-11,14-16,18,31,37H,8-9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyKWLGDXXTFSSZMO-SFHVURJKSA-N
MW530.60 g/mol
LogP4.10
Rot. Bonds4

About (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460218) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID155460218
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C29H31FN6O3/c1-15(2)25-27(26(16(3)4)33-14-32-25)36-20-10-17(23-19(30)6-5-7-21(23)37)11-22-24(20)28(34-29(36)38)35-9-8-31-12-18(35)13-39-22/h5-7,10-11,14-16,18,31,37H,8-9,12-13H2,1-4H3/t18-/m0/s1
InChIKeyKWLGDXXTFSSZMO-SFHVURJKSA-N
XLogP4.10
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-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 155460218) is (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21.
What is the InChIKey of (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is KWLGDXXTFSSZMO-SFHVURJKSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-15(2)25-27(26(16(3)4)33-14-32-25)36-20-10-17(23-19(30)6-5-7-21(23)37)11-22-24(20)28(34-29(36)38)35-9-8-31-12-18(35)13-39-22/h5-7,10-11,14-16,18,31,37H,8-9,12-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 530.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).