7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one

C41H48ClFN8O4 — CID 166055961

About 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one

7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 166055961) has the molecular formula C41H48ClFN8O4 and a molecular weight of 771.34 g/mol. Its IUPAC name is 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one
• PubChem CID: 166055961
• Molecular Formula: C41H48ClFN8O4
• Molecular Weight: 771.34 g/mol
• Exact Mass: 770.35
• IUPAC Name: 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one
• SMILES: C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)oc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C41H48ClFN8O4/c1-10-29(52)49-19-25-18-48(15-11-14-47(8)9)38-36(50(25)17-24(49)7)26-16-27(42)31(30-23(6)12-13-28-39(30)55-41(54)46-28)32(43)35(26)51(40(38)53)37-33(21(2)3)44-20-45-34(37)22(4)5/h10,12-13,16,20-22,24-25H,1,11,14-15,17-19H2,2-9H3,(H,46,54)
• InChIKey: OWAKAWLWOFEDFE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 123.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.34
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one?

The IUPAC name of 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one (CID 166055961) is 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one is C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)oc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one?

The InChIKey is OWAKAWLWOFEDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClFN8O4/c1-10-29(52)49-19-25-18-48(15-11-14-47(8)9)38-36(50(25)17-24(49)7)26-16-27(42)31(30-23(6)12-13-28-39(30)55-41(54)46-28)32(43)35(26)51(40(38)53)37-33(21(2)3)44-20-45-34(37)22(4)5/h10,12-13,16,20-22,24-25H,1,11,14-15,17-19H2,2-9H3,(H,46,54).

What are the key properties of 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one?

7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 771.34 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[16-chloro-9-[3-(dimethylamino)propyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-15-yl]-6-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 166055961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).