14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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

C34H34ClF2N5O4 — CID 166055941

IUPAC14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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
SMILESC=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H34ClF2N5O4/c1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-22(37)26(25-21(36)9-8-10-23(25)43)27(35)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5/h7-11,15-19,43H,1,12-14H2,2-6H3
InChIKeyZGJRLASGJLPYOK-UHFFFAOYSA-N
MW650.13 g/mol
LogP6.32
Rot. Bonds5

About 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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

14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 (PubChem CID 166055941) has the molecular formula C34H34ClF2N5O4 and a molecular weight of 650.13 g/mol. Its IUPAC name is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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.

Molecular Properties

Compound Name14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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
PubChem CID166055941
Molecular FormulaC34H34ClF2N5O4
Molecular Weight650.13 g/mol
Exact Mass649.23
IUPAC Name14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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
SMILESC=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C34H34ClF2N5O4/c1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-22(37)26(25-21(36)9-8-10-23(25)43)27(35)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5/h7-11,15-19,43H,1,12-14H2,2-6H3
InChIKeyZGJRLASGJLPYOK-UHFFFAOYSA-N
XLogP6.32
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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?
The IUPAC name of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 166055941) is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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.
What is the SMILES notation for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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?
The canonical SMILES for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 is C=CC(=O)N1CC2COc3c(c4cc(F)c(-c5c(O)cccc5F)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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?
The InChIKey is ZGJRLASGJLPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF2N5O4/c1-7-24(44)40-13-19-14-46-33-31(41(19)12-18(40)6)20-11-22(37)26(25-21(36)9-8-10-23(25)43)27(35)30(20)42(34(33)45)32-28(16(2)3)38-15-39-29(32)17(4)5/h7-11,15-19,43H,1,12-14H2,2-6H3.
What are the key properties of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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?
14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 has a molecular weight of 650.13 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-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 is sourced from PubChem (CID 166055941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).