(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C23H31N3O2 — CID 95563767

IUPAC(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCn1ccc2cc(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)ccc21
InChIInChI=1S/C23H31N3O2/c1-4-24-11-9-18-13-19(7-8-20(18)24)23(28)25-12-10-22(27)26(14-17-5-6-17)21(15-25)16(2)3/h7-9,11,13,16-17,21H,4-6,10,12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyRKSIBYHQNOCRKN-OAQYLSRUSA-N
MW381.52 g/mol
LogP3.77
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95563767) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95563767
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCn1ccc2cc(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)ccc21
InChIInChI=1S/C23H31N3O2/c1-4-24-11-9-18-13-19(7-8-20(18)24)23(28)25-12-10-22(27)26(14-17-5-6-17)21(15-25)16(2)3/h7-9,11,13,16-17,21H,4-6,10,12,14-15H2,1-3H3/t21-/m1/s1
InChIKeyRKSIBYHQNOCRKN-OAQYLSRUSA-N
XLogP3.77
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[(3S)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 95402543
1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56865336
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1H-pyrazol-4-yl)benzoyl]-1,4-diazepan-5-one
CID 95553751
(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
CID 95556129
(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
2-[(3R)-4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-quinolin-4-one
CID 95539266
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 95468924
4-(cyclopropylmethyl)-1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56916033
(1-ethylindol-5-yl)-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95896712
(3R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95551845
(1-ethylindol-5-yl)-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
CID 125155690
(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 (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95563767) is (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CCn1ccc2cc(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)ccc21.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is RKSIBYHQNOCRKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-24-11-9-18-13-19(7-8-20(18)24)23(28)25-12-10-22(27)26(14-17-5-6-17)21(15-25)16(2)3/h7-9,11,13,16-17,21H,4-6,10,12,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 381.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-(1-ethylindole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95563767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).