14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C36H38ClFN8O2 — CID 163816228

About 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 163816228) has the molecular formula C36H38ClFN8O2 and a molecular weight of 669.21 g/mol. Its IUPAC name is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 163816228
• Molecular Formula: C36H38ClFN8O2
• Molecular Weight: 669.21 g/mol
• Exact Mass: 668.28
• IUPAC Name: 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C36H38ClFN8O2/c1-8-26(47)44-15-21-12-39-32-34(45(21)14-20(44)7)22-11-24(38)28(27-19(6)9-10-25-23(27)13-42-43-25)29(37)33(22)46(36(32)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h8-11,13,16-18,20-21,39H,1,12,14-15H2,2-7H3,(H,42,43)
• InChIKey: NROLZKQZPJPKSQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.21
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 163816228) is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CNc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is NROLZKQZPJPKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN8O2/c1-8-26(47)44-15-21-12-39-32-34(45(21)14-20(44)7)22-11-24(38)28(27-19(6)9-10-25-23(27)13-42-43-25)29(37)33(22)46(36(32)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h8-11,13,16-18,20-21,39H,1,12,14-15H2,2-7H3,(H,42,43).

What are the key properties of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 669.21 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 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-4-methyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 163816228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).