(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one

C22H28N4O2 — CID 95553751

IUPAC(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H28N4O2/c1-15(2)20-14-25(9-8-21(27)26(20)13-16-6-7-16)22(28)18-5-3-4-17(10-18)19-11-23-24-12-19/h3-5,10-12,15-16,20H,6-9,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyUOMPSXSAJQJRBS-FQEVSTJZSA-N
MW380.49 g/mol
LogP3.19
Rot. Bonds5

About (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one

(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one (PubChem CID 95553751) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
PubChem CID95553751
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H28N4O2/c1-15(2)20-14-25(9-8-21(27)26(20)13-16-6-7-16)22(28)18-5-3-4-17(10-18)19-11-23-24-12-19/h3-5,10-12,15-16,20H,6-9,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyUOMPSXSAJQJRBS-FQEVSTJZSA-N
XLogP3.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
CID 95525179
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95402543
4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56916033
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95563767
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
5-[2-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95455870
5-[2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95455869
(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555264

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one (CID 95553751) is (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is UOMPSXSAJQJRBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15(2)20-14-25(9-8-21(27)26(20)13-16-6-7-16)22(28)18-5-3-4-17(10-18)19-11-23-24-12-19/h3-5,10-12,15-16,20H,6-9,13-14H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one?
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 380.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95553751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).