3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one

C22H20ClF2N5O — CID 89453920

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(F)c(F)cc2c(NCC2CCNCC2)c1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClF2N5O/c23-12-1-2-16-18(7-12)29-21(28-16)19-20(27-10-11-3-5-26-6-4-11)13-8-14(24)15(25)9-17(13)30-22(19)31/h1-2,7-9,11,26H,3-6,10H2,(H,28,29)(H2,27,30,31)
InChIKeyZTFVWOYBLWCEPB-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.41
Rot. Bonds4

About 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one

3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one (PubChem CID 89453920) has the molecular formula C22H20ClF2N5O and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
PubChem CID89453920
Molecular FormulaC22H20ClF2N5O
Molecular Weight443.89 g/mol
Exact Mass443.13
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(F)c(F)cc2c(NCC2CCNCC2)c1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClF2N5O/c23-12-1-2-16-18(7-12)29-21(28-16)19-20(27-10-11-3-5-26-6-4-11)13-8-14(24)15(25)9-17(13)30-22(19)31/h1-2,7-9,11,26H,3-6,10H2,(H,28,29)(H2,27,30,31)
InChIKeyZTFVWOYBLWCEPB-UHFFFAOYSA-N
XLogP4.41
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one with MolForge

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Related Compounds

Dovitinib
CID 135398510
Chir-124
CID 135399748
(E)-3-(1H-benzo[d]imidazol-2-yl)-1-(6-chloro-2-hydroxy-4-phenylquinolin-3-yl)prop-2-en-1-one
CID 5343381
4-Amino-7-fluoro-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 11682611
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
(S)-3-(1H-benzo[d]imidazol-2-yl)-6-methyl-4-(quinuclidin-3-ylamino)quinolin-2(1H)-one
CID 135401179
(S)-3-(1H-benzo[d]imidazol-2-yl)-6-chloro-4-(pyrrolidin-3-ylamino)quinolin-2(1H)-one
CID 135435429
3-(1H-benzo[d]imidazol-2-yl)-4-(piperidin-4-ylmethylamino)quinolin-2(1H)-one
CID 135674129
4-amino-3-(1H-benzimidazol-2-yl)-5-(4-methylpiperazin-1-yl)-1H-quinolin-2-one
CID 135674133
4-Amino-5-chloro-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 135674147
4-Amino-6-fluoro-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]hydroquinolin-2-one
CID 135926114
4-Amino-6-(benzylamino)-3-(6-(4-methylpiperazin-1-yl)-1Hbenzo[d]imidazol-2-yl)quinolin-2(1H)-one
CID 135926116

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one (CID 89453920) is 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one is O=c1[nH]c2cc(F)c(F)cc2c(NCC2CCNCC2)c1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one?
The InChIKey is ZTFVWOYBLWCEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O/c23-12-1-2-16-18(7-12)29-21(28-16)19-20(27-10-11-3-5-26-6-4-11)13-8-14(24)15(25)9-17(13)30-22(19)31/h1-2,7-9,11,26H,3-6,10H2,(H,28,29)(H2,27,30,31).
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one?
3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one has a molecular weight of 443.89 g/mol, XLogP of 4.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one is sourced from PubChem (CID 89453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).