(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C19H28N2O — CID 95525331

IUPAC(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2ccccc2)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N2O/c1-15(2)18-14-20(12-16-6-4-3-5-7-16)11-10-19(22)21(18)13-17-8-9-17/h3-7,15,17-18H,8-14H2,1-2H3/t18-/m0/s1
InChIKeyMNSQOUYZENTLJK-SFHVURJKSA-N
MW300.45 g/mol
LogP3.16
Rot. Bonds5

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

(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95525331) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95525331
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(Cc2ccccc2)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N2O/c1-15(2)18-14-20(12-16-6-4-3-5-7-16)11-10-19(22)21(18)13-17-8-9-17/h3-7,15,17-18H,8-14H2,1-2H3/t18-/m0/s1
InChIKeyMNSQOUYZENTLJK-SFHVURJKSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95502484
(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553813
3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]propanoic acid
CID 56866045
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-5-one
CID 95543216
4-(cyclopropylmethyl)-3-propan-2-yl-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56870343
2-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 95455732
5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 56864121
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95445373
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95525331) is (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(Cc2ccccc2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is MNSQOUYZENTLJK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N2O/c1-15(2)18-14-20(12-16-6-4-3-5-7-16)11-10-19(22)21(18)13-17-8-9-17/h3-7,15,17-18H,8-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 300.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95525331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).