(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C23H31F3N4O3S — CID 178123897

IUPAC(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1cccc2c1CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCC1CCCC1)N2Cc1cn(C)cn1
InChIInChI=1S/C23H31F3N4O3S/c1-28-12-18(27-16-28)13-30-19(11-10-17-6-3-4-7-17)14-29(34(31,32)23(24,25)26)15-20-21(30)8-5-9-22(20)33-2/h5,8-9,12,16-17,19H,3-4,6-7,10-11,13-15H2,1-2H3/t19-/m1/s1
InChIKeyMSKYFPVLARWJKB-LJQANCHMSA-N
MW500.59 g/mol
LogP4.44
Rot. Bonds7

About (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123897) has the molecular formula C23H31F3N4O3S and a molecular weight of 500.59 g/mol. Its IUPAC name is (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123897
Molecular FormulaC23H31F3N4O3S
Molecular Weight500.59 g/mol
Exact Mass500.21
IUPAC Name(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1cccc2c1CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCC1CCCC1)N2Cc1cn(C)cn1
InChIInChI=1S/C23H31F3N4O3S/c1-28-12-18(27-16-28)13-30-19(11-10-17-6-3-4-7-17)14-29(34(31,32)23(24,25)26)15-20-21(30)8-5-9-22(20)33-2/h5,8-9,12,16-17,19H,3-4,6-7,10-11,13-15H2,1-2H3/t19-/m1/s1
InChIKeyMSKYFPVLARWJKB-LJQANCHMSA-N
XLogP4.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 178124079
2-[[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-amine
CID 178124463
2-(1-bicyclo[1.1.1]pentanyl)-6-chloro-1-[[4-[1-[[2-(2-cyclopentylethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]sulfonyl]azepan-4-yl]-1H-imidazol-5-yl]methyl]-7-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123331
3-cyclopentyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86965679
4-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]-1-(trifluoromethylsulfonyl)piperidine
CID 70687990
2-[[2-[[6-cyclopropyl-2-(2-methylcyclobuten-1-yl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methyl]pyrimidin-5-yl]amino]ethanol
CID 178124517
(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
CID 178124476
7-methoxy-3-methyl-1,2,2a,8-tetrahydroazeto[2,1-b]quinazolin-2-amine
CID 67963135
7-chloro-2-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 178123794
3-cyclohexyl-1-(2,6-dimethoxyphenyl)propan-1-ol
CID 115838559
[4-[(3-cyclopentyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 166076111
2-(cyclohexylmethoxy)-3-methoxybenzaldehyde
CID 43471351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123897) is (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is COc1cccc2c1CN(S(=O)(=O)C(F)(F)F)C[C@@H](CCC1CCCC1)N2Cc1cn(C)cn1.
What is the InChIKey of (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is MSKYFPVLARWJKB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31F3N4O3S/c1-28-12-18(27-16-28)13-30-19(11-10-17-6-3-4-7-17)14-29(34(31,32)23(24,25)26)15-20-21(30)8-5-9-22(20)33-2/h5,8-9,12,16-17,19H,3-4,6-7,10-11,13-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
(2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 500.59 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyclopentylethyl)-6-methoxy-1-[(1-methylimidazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).