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

C18H26N2O — CID 63151034

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C18H26N2O/c21-18(16-7-2-1-3-8-16)10-5-11-19-12-6-14-20-13-4-9-17(20)15-19/h1-3,7-8,17H,4-6,9-15H2
InChIKeyLHLRCXSAYGXXOJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.82
Rot. Bonds5

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

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one (PubChem CID 63151034) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
PubChem CID63151034
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
SMILESO=C(CCCN1CCCN2CCCC2C1)c1ccccc1
InChIInChI=1S/C18H26N2O/c21-18(16-7-2-1-3-8-16)10-5-11-19-12-6-14-20-13-4-9-17(20)15-19/h1-3,7-8,17H,4-6,9-15H2
InChIKeyLHLRCXSAYGXXOJ-UHFFFAOYSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one with MolForge

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
CID 63151310
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170628
3-(4-cyclohexylpiperazin-1-yl)-1-phenylpropan-1-one
CID 166604154
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
CID 79919095
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanethioamide
CID 63150660
3-(3-methoxypiperidin-1-yl)-1-phenylpropan-1-one
CID 103935591
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-phenylbutan-1-one
CID 110398502

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)-1-phenylbutan-1-one?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one (CID 63151034) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one is O=C(CCCN1CCCN2CCCC2C1)c1ccccc1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one?
The InChIKey is LHLRCXSAYGXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c21-18(16-7-2-1-3-8-16)10-5-11-19-12-6-14-20-13-4-9-17(20)15-19/h1-3,7-8,17H,4-6,9-15H2.
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.82, 5 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)-1-phenylbutan-1-one is sourced from PubChem (CID 63151034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).