(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

About (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

(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 (PubChem CID 164839945) has the molecular formula C32H33ClFN7O4 and a molecular weight of 634.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	164839945
Molecular Formula	C32H33ClFN7O4
Molecular Weight	634.11 g/mol
Exact Mass	633.23
IUPAC Name	(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
SMILES	C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)nc(C)nc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1
InChI	InChI=1S/C32H33ClFN7O4/c1-7-21(43)39-11-12-40-18(13-39)14-45-29-23-30(40)38-32(44)41(28-25(15(2)3)35-17(6)36-26(28)16(4)5)31(23)37-27(24(29)33)22-19(34)9-8-10-20(22)42/h7-10,15-16,18,42H,1,11-14H2,2-6H3/t18-/m1/s1
InChIKey	RITIDHBPBWLUHT-GOSISDBHSA-N
XLogP	4.89
TPSA	126.57 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.11
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C(C)C)nc(C)nc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (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?

The InChIKey is RITIDHBPBWLUHT-GOSISDBHSA-N. The full InChI is InChI=1S/C32H33ClFN7O4/c1-7-21(43)39-11-12-40-18(13-39)14-45-29-23-30(40)38-32(44)41(28-25(15(2)3)35-17(6)36-26(28)16(4)5)31(23)37-27(24(29)33)22-19(34)9-8-10-20(22)42/h7-10,15-16,18,42H,1,11-14H2,2-6H3/t18-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 634.11 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 164839945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).