(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C20H28N4O — CID 95553813

IUPAC(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H28N4O/c1-14(2)18-12-23(10-9-20(25)24(18)11-15-7-8-15)13-19-21-16-5-3-4-6-17(16)22-19/h3-6,14-15,18H,7-13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeySNVZBNFAGBONJL-SFHVURJKSA-N
MW340.47 g/mol
LogP3.03
Rot. Bonds5

About (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95553813) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95553813
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H28N4O/c1-14(2)18-12-23(10-9-20(25)24(18)11-15-7-8-15)13-19-21-16-5-3-4-6-17(16)22-19/h3-6,14-15,18H,7-13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeySNVZBNFAGBONJL-SFHVURJKSA-N
XLogP3.03
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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Related Compounds

4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56870343
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392
(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95445373
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
CID 56866045
(3S,4R)-1-(1H-benzimidazol-2-ylmethyl)-3-methoxypiperidin-4-amine;dihydrate
CID 67946488
2-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95455732
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864812

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95553813) is (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is SNVZBNFAGBONJL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(2)18-12-23(10-9-20(25)24(18)11-15-7-8-15)13-19-21-16-5-3-4-6-17(16)22-19/h3-6,14-15,18H,7-13H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 340.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95553813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).