6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one

C35H34ClFN6O4S — CID 167318039

About 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one

6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one (PubChem CID 167318039) has the molecular formula C35H34ClFN6O4S and a molecular weight of 689.21 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one
• PubChem CID: 167318039
• Molecular Formula: C35H34ClFN6O4S
• Molecular Weight: 689.21 g/mol
• Exact Mass: 688.20
• IUPAC Name: 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one
• SMILES: C=CC(=O)N1CC2(C1)CN(c1c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
• InChI: InChI=1S/C35H34ClFN6O4S/c1-7-25(44)41-14-35(15-41)16-42(17-35)32-21-12-23(36)27(26-19(4)8-9-24-22(26)13-39-40-24)28(37)31(21)43(34(45)33(32)48(6,46)47)30-20(5)10-11-38-29(30)18(2)3/h7-13,18H,1,14-17H2,2-6H3,(H,39,40)
• InChIKey: UIIPQVJNVBXORE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 121.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.21
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one?

The IUPAC name of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one (CID 167318039) is 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one.

What is the SMILES notation for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one?

The canonical SMILES for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one is C=CC(=O)N1CC2(C1)CN(c1c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2.

What is the InChIKey of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one?

The InChIKey is UIIPQVJNVBXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClFN6O4S/c1-7-25(44)41-14-35(15-41)16-42(17-35)32-21-12-23(36)27(26-19(4)8-9-24-22(26)13-39-40-24)28(37)31(21)43(34(45)33(32)48(6,46)47)30-20(5)10-11-38-29(30)18(2)3/h7-13,18H,1,14-17H2,2-6H3,(H,39,40).

What are the key properties of 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one?

6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one has a molecular weight of 689.21 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)quinolin-2-one is sourced from PubChem (CID 167318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).