6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C21H21FN4O2 — CID 53250214

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C21H21FN4O2/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyIBRCKLBEVCEQHD-LSDHHAIUSA-N
MW380.42 g/mol
LogP3.56
Rot. Bonds3

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53250214) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53250214
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1CCCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C21H21FN4O2/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1
InChIKeyIBRCKLBEVCEQHD-LSDHHAIUSA-N
XLogP3.56
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53250214) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1CCCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is IBRCKLBEVCEQHD-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-18-12-9-24-21(27)17(12)19(13-10-28-16-8-4-1-5-11(13)16)26-20(18)25-15-7-3-2-6-14(15)23/h1,4-5,8,10,14-15H,2-3,6-7,9,23H2,(H,24,27)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 380.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).