[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid

C24H18F2N4O3 — CID 68829047

IUPAC[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid
SMILESCN(C(=O)c1c(N)c(-c2cc(F)cc(F)c2)nc2ccccc12)N(C(=O)O)c1ccccc1
InChIInChI=1S/C24H18F2N4O3/c1-29(30(24(32)33)17-7-3-2-4-8-17)23(31)20-18-9-5-6-10-19(18)28-22(21(20)27)14-11-15(25)13-16(26)12-14/h2-13H,27H2,1H3,(H,32,33)
InChIKeyFZJKBFWRRWGVBV-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.93
Rot. Bonds3

About [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid

[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid (PubChem CID 68829047) has the molecular formula C24H18F2N4O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid.

Molecular Properties

Compound Name[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid
PubChem CID68829047
Molecular FormulaC24H18F2N4O3
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid
SMILESCN(C(=O)c1c(N)c(-c2cc(F)cc(F)c2)nc2ccccc12)N(C(=O)O)c1ccccc1
InChIInChI=1S/C24H18F2N4O3/c1-29(30(24(32)33)17-7-3-2-4-8-17)23(31)20-18-9-5-6-10-19(18)28-22(21(20)27)14-11-15(25)13-16(26)12-14/h2-13H,27H2,1H3,(H,32,33)
InChIKeyFZJKBFWRRWGVBV-UHFFFAOYSA-N
XLogP4.93
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-amino-2-(4-fluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid
CID 68829851
[[3-amino-2-(2,6-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid
CID 68830385
3-amino-2-phenylquinoline-4-carboxamide
CID 140977990
N,N-dimethylacridine-9-carboxamide
CID 125496081
4-amino-N-methyl-N-phenylquinoline-2-carboxamide
CID 63375205
2-amino-N-methyl-N-phenylquinoline-4-carboxamide
CID 62155545
3-(dimethylamino)-2-phenylquinoline-4-carboxylic acid
CID 16643681
2-amino-N,N-dimethylquinazoline-4-carboxamide
CID 25159575
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
2-(3,5-difluorophenyl)-4-phenylquinoline
CID 155627719
3-ethyl-7-fluoro-2-phenylquinoline-4-carboxylic acid
CID 43823131
4-amino-N-methyl-N-phenylcinnoline-3-carboxamide
CID 67104775

Frequently Asked Questions

What is the IUPAC name of [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid?
The IUPAC name of [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid (CID 68829047) is [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid.
What is the SMILES notation for [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid?
The canonical SMILES for [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid is CN(C(=O)c1c(N)c(-c2cc(F)cc(F)c2)nc2ccccc12)N(C(=O)O)c1ccccc1.
What is the InChIKey of [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid?
The InChIKey is FZJKBFWRRWGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c1-29(30(24(32)33)17-7-3-2-4-8-17)23(31)20-18-9-5-6-10-19(18)28-22(21(20)27)14-11-15(25)13-16(26)12-14/h2-13H,27H2,1H3,(H,32,33).
What are the key properties of [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid?
[[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid has a molecular weight of 448.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-amino-2-(3,5-difluorophenyl)quinoline-4-carbonyl]-methylamino]-phenylcarbamic acid is sourced from PubChem (CID 68829047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).