(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone

C24H29N3O — CID 67001639

IUPAC(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C24H29N3O/c28-24(20-10-6-11-20)26-16-21-9-4-5-12-23(21)27-14-13-25(17-22(27)18-26)15-19-7-2-1-3-8-19/h1-5,7-9,12,20,22H,6,10-11,13-18H2
InChIKeyDWCVFMCQGUQMTA-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.52
Rot. Bonds3

About (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone

(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone (PubChem CID 67001639) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone.

Molecular Properties

Compound Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
PubChem CID67001639
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C24H29N3O/c28-24(20-10-6-11-20)26-16-21-9-4-5-12-23(21)27-14-13-25(17-22(27)18-26)15-19-7-2-1-3-8-19/h1-5,7-9,12,20,22H,6,10-11,13-18H2
InChIKeyDWCVFMCQGUQMTA-UHFFFAOYSA-N
XLogP3.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
CID 67001185
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
CID 67001619
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54671056
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone?
The IUPAC name of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone (CID 67001639) is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone.
What is the SMILES notation for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone?
The canonical SMILES for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone is O=C(C1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone?
The InChIKey is DWCVFMCQGUQMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c28-24(20-10-6-11-20)26-16-21-9-4-5-12-23(21)27-14-13-25(17-22(27)18-26)15-19-7-2-1-3-8-19/h1-5,7-9,12,20,22H,6,10-11,13-18H2.
What are the key properties of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone?
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone has a molecular weight of 375.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone is sourced from PubChem (CID 67001639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).