3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

C27H29N5O — CID 75216713

IUPAC3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(N=Cc2ccccc2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C27H29N5O/c28-19-23-25-24(30-16-9-10-17-30)15-7-8-18-31(25)27(33)32(22-13-5-2-6-14-22)26(23)29-20-21-11-3-1-4-12-21/h1-6,11-14,20,24-25H,7-10,15-18H2
InChIKeyHFMNTLQZOFMARH-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.80
Rot. Bonds4

About 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (PubChem CID 75216713) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.

Molecular Properties

Compound Name3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
PubChem CID75216713
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(N=Cc2ccccc2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C27H29N5O/c28-19-23-25-24(30-16-9-10-17-30)15-7-8-18-31(25)27(33)32(22-13-5-2-6-14-22)26(23)29-20-21-11-3-1-4-12-21/h1-6,11-14,20,24-25H,7-10,15-18H2
InChIKeyHFMNTLQZOFMARH-UHFFFAOYSA-N
XLogP4.80
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The IUPAC name of 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (CID 75216713) is 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.
What is the SMILES notation for 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The canonical SMILES for 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is N#CC1=C(N=Cc2ccccc2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12.
What is the InChIKey of 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The InChIKey is HFMNTLQZOFMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-19-23-25-24(30-16-9-10-17-30)15-7-8-18-31(25)27(33)32(22-13-5-2-6-14-22)26(23)29-20-21-11-3-1-4-12-21/h1-6,11-14,20,24-25H,7-10,15-18H2.
What are the key properties of 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile has a molecular weight of 439.56 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is sourced from PubChem (CID 75216713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).