12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C34H35ClF2N6O4 — CID 165159216

About 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165159216) has the molecular formula C34H35ClF2N6O4 and a molecular weight of 665.14 g/mol. Its IUPAC name is 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
• PubChem CID: 165159216
• Molecular Formula: C34H35ClF2N6O4
• Molecular Weight: 665.14 g/mol
• Exact Mass: 664.24
• IUPAC Name: 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCCC2C1
• InChI: InChI=1S/C34H35ClF2N6O4/c1-7-22(45)41-13-18(6)42-19(14-41)11-12-47-32-25-30(27(37)24(26(32)35)23-20(36)9-8-10-21(23)44)43(34(46)40-33(25)42)31-28(16(2)3)38-15-39-29(31)17(4)5/h7-10,15-19,44H,1,11-14H2,2-6H3
• InChIKey: NRIYWJDHAJCHRD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The IUPAC name of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165159216) is 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

What is the SMILES notation for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The canonical SMILES for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OCCC2C1.

What is the InChIKey of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

The InChIKey is NRIYWJDHAJCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N6O4/c1-7-22(45)41-13-18(6)42-19(14-41)11-12-47-32-25-30(27(37)24(26(32)35)23-20(36)9-8-10-21(23)44)43(34(46)40-33(25)42)31-28(16(2)3)38-15-39-29(31)17(4)5/h7-10,15-19,44H,1,11-14H2,2-6H3.

What are the key properties of 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?

12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 665.14 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-16-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-3-methyl-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165159216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).