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-tetraene-8,11-dione

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-tetraene-8,11-dione

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-tetraene-8,11-dione (PubChem CID 163953639) has the molecular formula C36H36ClFN8O3 and a molecular weight of 683.19 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-tetraene-8,11-dione.

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-tetraene-8,11-dione
PubChem CID	163953639
Molecular Formula	C36H36ClFN8O3
Molecular Weight	683.19 g/mol
Exact Mass	682.26
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-tetraene-8,11-dione
SMILES	C=CC(=O)N1CC2C(=O)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChI	InChI=1S/C36H36ClFN8O3/c1-8-25(47)44-14-24-35(48)42-31-33(45(24)13-19(44)7)20-11-22(38)27(26-18(6)9-10-23-21(26)12-41-43-23)28(37)32(20)46(36(31)49)34-29(16(2)3)39-15-40-30(34)17(4)5/h8-12,15-17,19,24H,1,13-14H2,2-7H3,(H,41,43)(H,42,48)
InChIKey	SBMMMGORTZYDMT-UHFFFAOYSA-N
XLogP	6.22
TPSA	129.11 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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-tetraene-8,11-dione?

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-tetraene-8,11-dione (CID 163953639) 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-tetraene-8,11-dione.

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-tetraene-8,11-dione?

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-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)Nc3c(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-tetraene-8,11-dione?

The InChIKey is SBMMMGORTZYDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN8O3/c1-8-25(47)44-14-24-35(48)42-31-33(45(24)13-19(44)7)20-11-22(38)27(26-18(6)9-10-23-21(26)12-41-43-23)28(37)32(20)46(36(31)49)34-29(16(2)3)39-15-40-30(34)17(4)5/h8-12,15-17,19,24H,1,13-14H2,2-7H3,(H,41,43)(H,42,48).

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-tetraene-8,11-dione?

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-tetraene-8,11-dione has a molecular weight of 683.19 g/mol, XLogP of 6.22, 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-tetraene-8,11-dione is sourced from PubChem (CID 163953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).