N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide

C42H37FN4O3 — CID 71452904

IUPACN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide
SMILESCC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIInChI=1S/C42H37FN4O3/c1-27(2)29-15-17-30(18-16-29)35-11-7-8-12-36(35)41(49)45-38-24-20-32-25-33(19-23-37(32)44-38)40(48)46-39(31-9-5-4-6-10-31)42(50)47(3)26-28-13-21-34(43)22-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)/t39-/m0/s1
InChIKeySQOUWOMUAUTYQA-KDXMTYKHSA-N
MW664.78 g/mol
LogP8.55
Rot. Bonds10

About N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide (PubChem CID 71452904) has the molecular formula C42H37FN4O3 and a molecular weight of 664.78 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide
PubChem CID71452904
Molecular FormulaC42H37FN4O3
Molecular Weight664.78 g/mol
Exact Mass664.28
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide
SMILESCC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIInChI=1S/C42H37FN4O3/c1-27(2)29-15-17-30(18-16-29)35-11-7-8-12-36(35)41(49)45-38-24-20-32-25-33(19-23-37(32)44-38)40(48)46-39(31-9-5-4-6-10-31)42(50)47(3)26-28-13-21-34(43)22-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)/t39-/m0/s1
InChIKeySQOUWOMUAUTYQA-KDXMTYKHSA-N
XLogP8.55
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.78
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide (CID 71452904) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide is CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide?
The InChIKey is SQOUWOMUAUTYQA-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H37FN4O3/c1-27(2)29-15-17-30(18-16-29)35-11-7-8-12-36(35)41(49)45-38-24-20-32-25-33(19-23-37(32)44-38)40(48)46-39(31-9-5-4-6-10-31)42(50)47(3)26-28-13-21-34(43)22-14-28/h4-25,27,39H,26H2,1-3H3,(H,46,48)(H,44,45,49)/t39-/m0/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 664.78 g/mol, XLogP of 8.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 71452904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).