3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one

C22H22FN5O3 — CID 89453325

IUPAC3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(-c3nc4ccc(F)cc4[nH]3)c(NC3CCNC3)c2cc1OC
InChIInChI=1S/C22H22FN5O3/c1-30-17-8-13-15(9-18(17)31-2)28-22(29)19(20(13)25-12-5-6-24-10-12)21-26-14-4-3-11(23)7-16(14)27-21/h3-4,7-9,12,24H,5-6,10H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyPSFVAJDWFXHCNO-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.00
Rot. Bonds5

About 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one

3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one (PubChem CID 89453325) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
PubChem CID89453325
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(-c3nc4ccc(F)cc4[nH]3)c(NC3CCNC3)c2cc1OC
InChIInChI=1S/C22H22FN5O3/c1-30-17-8-13-15(9-18(17)31-2)28-22(29)19(20(13)25-12-5-6-24-10-12)21-26-14-4-3-11(23)7-16(14)27-21/h3-4,7-9,12,24H,5-6,10H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyPSFVAJDWFXHCNO-UHFFFAOYSA-N
XLogP3.00
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one with MolForge

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Related Compounds

6-chloro-3-(6-chloro-1H-benzimidazol-2-yl)-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
CID 136599580
6-chloro-3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
CID 169493736
3-(1H-benzimidazol-2-yl)-6-methyl-4-(piperidin-4-ylamino)-1H-quinolin-2-one
CID 135489323
2-(2,6-dimethoxyphenyl)-6-fluoro-1H-benzimidazole
CID 60979329
3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
CID 89453920
4-(2-aminoethylamino)-3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-1H-quinolin-2-one
CID 89453833
6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 137297808
6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 166802762
3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one
CID 89453725
methyl 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-methoxy-2-oxo-1H-quinolin-6-yl]benzoate
CID 89453419
N-(2,4,6-trimethoxyphenyl)pyrrolidin-3-amine
CID 115118637
4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
CID 166802755

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one?
The IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one (CID 89453325) is 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one.
What is the SMILES notation for 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one?
The canonical SMILES for 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one is COc1cc2[nH]c(=O)c(-c3nc4ccc(F)cc4[nH]3)c(NC3CCNC3)c2cc1OC.
What is the InChIKey of 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one?
The InChIKey is PSFVAJDWFXHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-30-17-8-13-15(9-18(17)31-2)28-22(29)19(20(13)25-12-5-6-24-10-12)21-26-14-4-3-11(23)7-16(14)27-21/h3-4,7-9,12,24H,5-6,10H2,1-2H3,(H,26,27)(H2,25,28,29).
What are the key properties of 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one?
3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one has a molecular weight of 423.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one is sourced from PubChem (CID 89453325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).