1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C20H30N2O — CID 95283468

IUPAC1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H30N2O/c1-16(2)18-9-6-17(7-10-18)8-11-20(23)22-14-4-13-21-12-3-5-19(21)15-22/h6-7,9-10,16,19H,3-5,8,11-15H2,1-2H3/t19-/m0/s1
InChIKeyLHSQRPYCBXQDGP-IBGZPJMESA-N
MW314.47 g/mol
LogP3.44
Rot. Bonds4

About 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 95283468) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID95283468
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H30N2O/c1-16(2)18-9-6-17(7-10-18)8-11-20(23)22-14-4-13-21-12-3-5-19(21)15-22/h6-7,9-10,16,19H,3-5,8,11-15H2,1-2H3/t19-/m0/s1
InChIKeyLHSQRPYCBXQDGP-IBGZPJMESA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-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

1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449
1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
3-(4-fluorophenyl)-1-[(3S)-3-(4-methylpiperazin-1-yl)azepan-1-yl]propan-1-one
CID 97062071
2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 95297143
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774407
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
CID 18448494
1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 95157083
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 155954520
1-[4-(2-adamantyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 19590985

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 95283468) is 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(CCC(=O)N2CCCN3CCC[C@H]3C2)cc1.
What is the InChIKey of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is LHSQRPYCBXQDGP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O/c1-16(2)18-9-6-17(7-10-18)8-11-20(23)22-14-4-13-21-12-3-5-19(21)15-22/h6-7,9-10,16,19H,3-5,8,11-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 95283468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).