4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

C34H32FN5O4 — CID 170287066

IUPAC4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H32FN5O4/c1-20(41)22-7-9-26-28(15-22)40(18-23-10-13-42-23)32(37-26)19-38-11-12-39(30-16-29(30)38)27-4-3-5-31-33(27)44-34(2,43-31)24-8-6-21(17-36)14-25(24)35/h3-9,14-15,23,29-30H,10-13,16,18-19H2,1-2H3/t23-,29?,30?,34?/m0/s1
InChIKeyZHYZGNLXHOVQNC-QRBXSTOPSA-N
MW593.66 g/mol
LogP5.15
Rot. Bonds7

About 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile

4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (PubChem CID 170287066) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
PubChem CID170287066
Molecular FormulaC34H32FN5O4
Molecular Weight593.66 g/mol
Exact Mass593.24
IUPAC Name4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
SMILESCC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H32FN5O4/c1-20(41)22-7-9-26-28(15-22)40(18-23-10-13-42-23)32(37-26)19-38-11-12-39(30-16-29(30)38)27-4-3-5-31-33(27)44-34(2,43-31)24-8-6-21(17-36)14-25(24)35/h3-9,14-15,23,29-30H,10-13,16,18-19H2,1-2H3/t23-,29?,30?,34?/m0/s1
InChIKeyZHYZGNLXHOVQNC-QRBXSTOPSA-N
XLogP5.15
TPSA92.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 169160423
methyl 2-[[5-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]methyl]-3-[(1-isocyanocyclopropyl)methyl]benzimidazole-5-carboxylate
CID 169290644
methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872296
2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175861094
methyl 2-[[(1S,6R)-5-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 176721152
methyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(1R,6R)-5-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872306
2-[[(1S,5R,6S)-5-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-azabicyclo[4.1.0]heptan-2-yl]methyl]-3-(1,3-thiazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 169290648
2-[[4-[(2S)-2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 167137630
3-fluoro-4-[2-methyl-4-[1-[[4-methyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 175721802
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
methyl 2-[[(4aR,7aS)-4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175861128

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile (CID 170287066) is 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is CC(=O)c1ccc2nc(CN3CCN(c4cccc5c4OC(C)(c4ccc(C#N)cc4F)O5)C4CC43)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
The InChIKey is ZHYZGNLXHOVQNC-QRBXSTOPSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-20(41)22-7-9-26-28(15-22)40(18-23-10-13-42-23)32(37-26)19-38-11-12-39(30-16-29(30)38)27-4-3-5-31-33(27)44-34(2,43-31)24-8-6-21(17-36)14-25(24)35/h3-9,14-15,23,29-30H,10-13,16,18-19H2,1-2H3/t23-,29?,30?,34?/m0/s1.
What are the key properties of 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile?
4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile has a molecular weight of 593.66 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 170287066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).