(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one

C20H26N6O2 — CID 95525179

IUPAC(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H26N6O2/c1-14(2)17-11-24(9-8-19(27)26(17)10-15-6-7-15)20(28)16-4-3-5-18(23-16)25-12-21-22-13-25/h3-5,12-15,17H,6-11H2,1-2H3/t17-/m0/s1
InChIKeyALLZSFQSHJALRJ-KRWDZBQOSA-N
MW382.47 g/mol
LogP1.77
Rot. Bonds5

About (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one

(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 95525179) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
PubChem CID95525179
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)CCC(=O)N1CC1CC1
InChIInChI=1S/C20H26N6O2/c1-14(2)17-11-24(9-8-19(27)26(17)10-15-6-7-15)20(28)16-4-3-5-18(23-16)25-12-21-22-13-25/h3-5,12-15,17H,6-11H2,1-2H3/t17-/m0/s1
InChIKeyALLZSFQSHJALRJ-KRWDZBQOSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95713276
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
CID 95553751
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
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336
(3S)-4-(cyclopropylmethyl)-1-(2-morpholin-4-ylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555264
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
4-(cyclopropylmethyl)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56876330
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95564092

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of (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) is (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)n2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is ALLZSFQSHJALRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-14(2)17-11-24(9-8-19(27)26(17)10-15-6-7-15)20(28)16-4-3-5-18(23-16)25-12-21-22-13-25/h3-5,12-15,17H,6-11H2,1-2H3/t17-/m0/s1.
What are the key properties of (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one?
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 382.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95525179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).