N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide

C24H25FN2O2 — CID 44529466

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
SMILESCc1c(OC(C)C)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIInChI=1S/C24H25FN2O2/c1-14(2)29-24-15(3)21(19-9-4-5-10-20(19)26-24)23(28)27-22(16-11-12-16)17-7-6-8-18(25)13-17/h4-10,13-14,16,22H,11-12H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyZVMSXANKAKCJFP-QFIPXVFZSA-N
MW392.47 g/mol
LogP5.35
Rot. Bonds6

About N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide (PubChem CID 44529466) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
PubChem CID44529466
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide
SMILESCc1c(OC(C)C)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIInChI=1S/C24H25FN2O2/c1-14(2)29-24-15(3)21(19-9-4-5-10-20(19)26-24)23(28)27-22(16-11-12-16)17-7-6-8-18(25)13-17/h4-10,13-14,16,22H,11-12H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKeyZVMSXANKAKCJFP-QFIPXVFZSA-N
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
CID 70326634
3-[[acetyl(ethyl)amino]methyl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 11712984
[4-[[cyclopropyl(phenyl)methyl]carbamoyl]-2-(3-fluorophenyl)quinolin-3-yl] methanesulfonate
CID 15604882
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2,4,5-trimethyl-6-oxo-1-phenylpyridine-3-carboxamide
CID 53239447
N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)-3-[[(2Z)-2-(2-iminoethylidene)hydrazinyl]methyl]quinoline-4-carboxamide
CID 142998832
3-amino-N-[cyclopropyl(phenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 52942335
N-[cyclobutyl-(3-fluorophenyl)methyl]-4-ethyl-2-methyl-6-oxo-1-phenylpyridine-3-carboxamide
CID 76754906
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[cyclopropyl-(3-phosphanylphenyl)methyl]-3-(2-methylsulfanylethyl)-2-phenylquinoline-4-carboxamide
CID 143429029
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide (CID 44529466) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide is Cc1c(OC(C)C)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide?
The InChIKey is ZVMSXANKAKCJFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-14(2)29-24-15(3)21(19-9-4-5-10-20(19)26-24)23(28)27-22(16-11-12-16)17-7-6-8-18(25)13-17/h4-10,13-14,16,22H,11-12H2,1-3H3,(H,27,28)/t22-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide has a molecular weight of 392.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-3-methyl-2-propan-2-yloxyquinoline-4-carboxamide is sourced from PubChem (CID 44529466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).