4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile

C32H27FN6O3 — CID 10076543

IUPAC4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)ccc1C#N
InChIInChI=1S/C32H27FN6O3/c1-41-29-9-4-3-6-24(29)27-18-37-17-25-26(33)7-5-8-28(25)39(19-31(37)36-27)32(40)13-23-15-35-20-38(23)16-21-10-11-22(14-34)30(12-21)42-2/h3-12,15,18,20H,13,16-17,19H2,1-2H3
InChIKeyDLRBQQUNUNQSJA-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.96
Rot. Bonds7

About 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile

4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 10076543) has the molecular formula C32H27FN6O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID10076543
Molecular FormulaC32H27FN6O3
Molecular Weight562.61 g/mol
Exact Mass562.21
IUPAC Name4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)ccc1C#N
InChIInChI=1S/C32H27FN6O3/c1-41-29-9-4-3-6-24(29)27-18-37-17-25-26(33)7-5-8-28(25)39(19-31(37)36-27)32(40)13-23-15-35-20-38(23)16-21-10-11-22(14-34)30(12-21)42-2/h3-12,15,18,20H,13,16-17,19H2,1-2H3
InChIKeyDLRBQQUNUNQSJA-UHFFFAOYSA-N
XLogP4.96
TPSA98.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile with MolForge

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Related Compounds

2-(3-benzylimidazol-4-yl)-1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]ethanone;1-[7-bromo-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[2-(2-bromophenyl)-9-fluoro-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[7,8-difluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone;1-[7-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(9-fluoro-2-phenyl-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl)-2-[3-[(4-isocyano-3-methoxyphenyl)methyl]imidazol-4-yl]ethanone
CID 162260478
4-[[5-[2-[8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 67543455
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
CID 22464402
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
ethane;methyl 2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]acetate
CID 90980273
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone
CID 142877961
4-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 106788410
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
4-[[5-[2-[4-(methoxymethyl)-4-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 21193284
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile (CID 10076543) is 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile is COc1cc(Cn2cncc2CC(=O)N2Cc3nc(-c4ccccc4OC)cn3Cc3c(F)cccc32)ccc1C#N.
What is the InChIKey of 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is DLRBQQUNUNQSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O3/c1-41-29-9-4-3-6-24(29)27-18-37-17-25-26(33)7-5-8-28(25)39(19-31(37)36-27)32(40)13-23-15-35-20-38(23)16-21-10-11-22(14-34)30(12-21)42-2/h3-12,15,18,20H,13,16-17,19H2,1-2H3.
What are the key properties of 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile?
4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 562.61 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 10076543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).