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

C18H26N2O — CID 63151310

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCCN3CCCC3C2)c1
InChIInChI=1S/C18H26N2O/c1-15-5-2-6-16(13-15)18(21)8-12-19-9-4-11-20-10-3-7-17(20)14-19/h2,5-6,13,17H,3-4,7-12,14H2,1H3
InChIKeyMKMCWIJMILAHFF-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.74
Rot. Bonds4

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one (PubChem CID 63151310) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
PubChem CID63151310
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
SMILESCc1cccc(C(=O)CCN2CCCN3CCCC3C2)c1
InChIInChI=1S/C18H26N2O/c1-15-5-2-6-16(13-15)18(21)8-12-19-9-4-11-20-10-3-7-17(20)14-19/h2,5-6,13,17H,3-4,7-12,14H2,1H3
InChIKeyMKMCWIJMILAHFF-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
CID 107408651
3-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 55156322
3-(4-hydroxy-4-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 81103969
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(3-methylphenyl)propan-1-one
CID 106837729
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678
3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 103358415
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
CID 79919095

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one?
The IUPAC name of 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) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one is Cc1cccc(C(=O)CCN2CCCN3CCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one?
The InChIKey is MKMCWIJMILAHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15-5-2-6-16(13-15)18(21)8-12-19-9-4-11-20-10-3-7-17(20)14-19/h2,5-6,13,17H,3-4,7-12,14H2,1H3.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 63151310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).