2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide

C22H21ClFN3O3 — CID 154454919

IUPAC2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C22H21ClFN3O3/c23-15-3-1-13(2-4-15)11-18-19(22(25)29)21(28)16-9-14(10-17(24)20(16)26-18)12-27-5-7-30-8-6-27/h1-4,9-10H,5-8,11-12H2,(H2,25,29)(H,26,28)
InChIKeyFNJGZHGZGJQQDH-UHFFFAOYSA-N
MW429.88 g/mol
LogP2.84
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide

2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 154454919) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID154454919
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CN3CCOCC3)cc2c1=O
InChIInChI=1S/C22H21ClFN3O3/c23-15-3-1-13(2-4-15)11-18-19(22(25)29)21(28)16-9-14(10-17(24)20(16)26-18)12-27-5-7-30-8-6-27/h1-4,9-10H,5-8,11-12H2,(H2,25,29)(H,26,28)
InChIKeyFNJGZHGZGJQQDH-UHFFFAOYSA-N
XLogP2.84
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-8-fluoro-6-(hydroxymethyl)-4-oxo-1H-quinoline-3-carboxamide
CID 154316252
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
(3,4-difluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724260
5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487195
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
6-methyl-4-(morpholin-4-ylmethyl)-1H-pyridin-2-one
CID 174673146
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-6-(morpholin-4-ylmethyl)-4-oxo-1H-cinnoline-3-carboxamide
CID 10206909
3-[[(4-chlorophenyl)methylamino]methyl]-6-(morpholin-4-ylmethyl)-1H-quinolin-4-one
CID 142006200
(2-fluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724246
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435209
N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979515
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 154454919) is 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is NC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c(F)cc(CN3CCOCC3)cc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is FNJGZHGZGJQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-15-3-1-13(2-4-15)11-18-19(22(25)29)21(28)16-9-14(10-17(24)20(16)26-18)12-27-5-7-30-8-6-27/h1-4,9-10H,5-8,11-12H2,(H2,25,29)(H,26,28).
What are the key properties of 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide?
2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-8-fluoro-6-(morpholin-4-ylmethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 154454919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).