(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one

C22H29N3O2 — CID 95564092

IUPAC(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H29N3O2/c1-15(2)20-14-24(10-9-21(26)25(20)13-16-7-8-16)22(27)11-17-12-23-19-6-4-3-5-18(17)19/h3-6,12,15-16,20,23H,7-11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyOPBQRHRFYLIHPI-HXUWFJFHSA-N
MW367.49 g/mol
LogP3.21
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95564092) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95564092
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H29N3O2/c1-15(2)20-14-24(10-9-21(26)25(20)13-16-7-8-16)22(27)11-17-12-23-19-6-4-3-5-18(17)19/h3-6,12,15-16,20,23H,7-11,13-14H2,1-2H3/t20-/m1/s1
InChIKeyOPBQRHRFYLIHPI-HXUWFJFHSA-N
XLogP3.21
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-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

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
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
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95545466
(3S)-4-(cyclopropylmethyl)-1-(1-methylindazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95713276
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
(2R)-4-[2-(1H-indol-3-yl)acetyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124969435
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
2-(1H-indol-3-yl)-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 56789126
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-[2-(1H-indol-3-yl)acetyl]-4-phenyl-1,4-diazepan-5-one
CID 110867163

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95564092) is (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is OPBQRHRFYLIHPI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-15(2)20-14-24(10-9-21(26)25(20)13-16-7-8-16)22(27)11-17-12-23-19-6-4-3-5-18(17)19/h3-6,12,15-16,20,23H,7-11,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 367.49 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-[2-(1H-indol-3-yl)acetyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95564092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).