4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one

C25H27FN6O3 — CID 136599467

IUPAC4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
SMILESC[C@@H]1CO[C@H](CN(C)C)CN1C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O3/c1-13-12-35-15(10-31(2)3)11-32(13)25(34)14-7-8-17-19(9-14)29-23(28-17)21-22(27)20-16(26)5-4-6-18(20)30-24(21)33/h4-9,13,15H,10-12H2,1-3H3,(H,28,29)(H3,27,30,33)/t13-,15-/m1/s1
InChIKeyJDNQZQMBCGBTEN-UKRRQHHQSA-N
MW478.53 g/mol
LogP2.58
Rot. Bonds4

About 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one

4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one (PubChem CID 136599467) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
PubChem CID136599467
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
SMILESC[C@@H]1CO[C@H](CN(C)C)CN1C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C25H27FN6O3/c1-13-12-35-15(10-31(2)3)11-32(13)25(34)14-7-8-17-19(9-14)29-23(28-17)21-22(27)20-16(26)5-4-6-18(20)30-24(21)33/h4-9,13,15H,10-12H2,1-3H3,(H,28,29)(H3,27,30,33)/t13-,15-/m1/s1
InChIKeyJDNQZQMBCGBTEN-UKRRQHHQSA-N
XLogP2.58
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]-2-[(2S,5S)-2-[(dimethylamino)methyl]-5-methylmorpholin-4-yl]-N-methylacetamide
CID 136599855
4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599569
4-amino-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
4-amino-5-fluoro-3-[6-[(3S)-3-methylpiperazine-1-carbonyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599706
4-amino-3-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599519
3-[6-(4-acetylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-amino-5-fluoro-1H-quinolin-2-one
CID 136599734
ethyl (3S,4R)-4-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3-methoxypiperidine-1-carboxylate
CID 141251817
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-N-[(3S,5R)-7-(diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3H-benzimidazole-5-carboxamide
CID 143059389
1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]pyrrolidine-3-carboxylic acid
CID 135494429
1-[(3R,5R)-7-[[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazole-5-carbonyl]amino]-3,5-dihydroxyheptanoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 135431713
4-amino-5-fluoro-3-[6-(4-methoxy-4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 142896988

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?
The IUPAC name of 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one (CID 136599467) is 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?
The canonical SMILES for 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one is C[C@@H]1CO[C@H](CN(C)C)CN1C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?
The InChIKey is JDNQZQMBCGBTEN-UKRRQHHQSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-13-12-35-15(10-31(2)3)11-32(13)25(34)14-7-8-17-19(9-14)29-23(28-17)21-22(27)20-16(26)5-4-6-18(20)30-24(21)33/h4-9,13,15H,10-12H2,1-3H3,(H,28,29)(H3,27,30,33)/t13-,15-/m1/s1.
What are the key properties of 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one?
4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one has a molecular weight of 478.53 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[6-[(2R,5R)-2-[(dimethylamino)methyl]-5-methylmorpholine-4-carbonyl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 136599467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).