7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one

C36H35ClFN5O4S — CID 167318020

About 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one

7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one (PubChem CID 167318020) has the molecular formula C36H35ClFN5O4S and a molecular weight of 688.23 g/mol. Its IUPAC name is 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one.

Molecular Properties

• Compound Name: 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one
• PubChem CID: 167318020
• Molecular Formula: C36H35ClFN5O4S
• Molecular Weight: 688.23 g/mol
• Exact Mass: 687.21
• IUPAC Name: 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one
• SMILES: C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4cc(N)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C36H35ClFN5O4S/c1-6-28(44)41-13-15-42(16-14-41)34-26-19-27(37)29(25-18-23(39)17-22-9-7-8-10-24(22)25)30(38)33(26)43(36(45)35(34)48(5,46)47)32-21(4)11-12-40-31(32)20(2)3/h6-12,17-20H,1,13-16,39H2,2-5H3
• InChIKey: OLMNDRKQPPFIRJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 118.60 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	688.23
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one?

The IUPAC name of 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one (CID 167318020) is 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one.

What is the SMILES notation for 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one?

The canonical SMILES for 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one is C=CC(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4cc(N)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one?

The InChIKey is OLMNDRKQPPFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O4S/c1-6-28(44)41-13-15-42(16-14-41)34-26-19-27(37)29(25-18-23(39)17-22-9-7-8-10-24(22)25)30(38)33(26)43(36(45)35(34)48(5,46)47)32-21(4)11-12-40-31(32)20(2)3/h6-12,17-20H,1,13-16,39H2,2-5H3.

What are the key properties of 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one?

7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one has a molecular weight of 688.23 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminonaphthalen-1-yl)-6-chloro-8-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)quinolin-2-one is sourced from PubChem (CID 167318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).