6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C28H31FN6O3 — CID 135915176

IUPAC6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C28H31FN6O3/c1-16(11-17-12-19(29)5-6-24(17)38-4)31-21-7-8-30-27(36)25(21)26-32-22-13-18-15-35(10-9-34(2)3)28(37)20(18)14-23(22)33-26/h5-8,12-14,16H,9-11,15H2,1-4H3,(H,32,33)(H2,30,31,36)/t16-/m0/s1
InChIKeyJDQLHQPYCAHQML-INIZCTEOSA-N
MW518.59 g/mol
LogP3.63
Rot. Bonds9

About 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 135915176) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID135915176
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIInChI=1S/C28H31FN6O3/c1-16(11-17-12-19(29)5-6-24(17)38-4)31-21-7-8-30-27(36)25(21)26-32-22-13-18-15-35(10-9-34(2)3)28(37)20(18)14-23(22)33-26/h5-8,12-14,16H,9-11,15H2,1-4H3,(H,32,33)(H2,30,31,36)/t16-/m0/s1
InChIKeyJDQLHQPYCAHQML-INIZCTEOSA-N
XLogP3.63
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 135915176) is 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1ccc(F)cc1C[C@H](C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is JDQLHQPYCAHQML-INIZCTEOSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-16(11-17-12-19(29)5-6-24(17)38-4)31-21-7-8-30-27(36)25(21)26-32-22-13-18-15-35(10-9-34(2)3)28(37)20(18)14-23(22)33-26/h5-8,12-14,16H,9-11,15H2,1-4H3,(H,32,33)(H2,30,31,36)/t16-/m0/s1.
What are the key properties of 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 518.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-2-[4-[[(2S)-1-(5-fluoro-2-methoxyphenyl)propan-2-yl]amino]-2-oxo-1H-pyridin-3-yl]-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 135915176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).