4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde

C15H20N2O — CID 55166369

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H20N2O/c18-12-13-4-6-14(7-5-13)17-10-2-9-16-8-1-3-15(16)11-17/h4-7,12,15H,1-3,8-11H2
InChIKeyIEPLVZLERVOSMQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.17
Rot. Bonds2

About 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde (PubChem CID 55166369) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
PubChem CID55166369
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H20N2O/c18-12-13-4-6-14(7-5-13)17-10-2-9-16-8-1-3-15(16)11-17/h4-7,12,15H,1-3,8-11H2
InChIKeyIEPLVZLERVOSMQ-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943270
4-(4-fluoroazepan-1-yl)benzaldehyde
CID 115032624
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde (CID 55166369) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde is O=Cc1ccc(N2CCCN3CCCC3C2)cc1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde?
The InChIKey is IEPLVZLERVOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c18-12-13-4-6-14(7-5-13)17-10-2-9-16-8-1-3-15(16)11-17/h4-7,12,15H,1-3,8-11H2.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde has a molecular weight of 244.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde is sourced from PubChem (CID 55166369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).