4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one

C22H28N3O+ — CID 3050073

IUPAC4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESC[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCC1
InChIInChI=1S/C22H28N3O/c1-25(16-7-8-17-25)18-15-23-13-14-24(19-9-3-2-4-10-19)21-12-6-5-11-20(21)22(23)26/h2-6,9-12H,7-8,13-18H2,1H3/q+1
InChIKeyZEPCPKVTLATZRO-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.52
Rot. Bonds4

About 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one

4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 3050073) has the molecular formula C22H28N3O+ and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID3050073
Molecular FormulaC22H28N3O+
Molecular Weight350.49 g/mol
Exact Mass350.22
IUPAC Name4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESC[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCC1
InChIInChI=1S/C22H28N3O/c1-25(16-7-8-17-25)18-15-23-13-14-24(19-9-3-2-4-10-19)21-12-6-5-11-20(21)22(23)26/h2-6,9-12H,7-8,13-18H2,1H3/q+1
InChIKeyZEPCPKVTLATZRO-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one (CID 3050073) is 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one is C[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCC1.
What is the InChIKey of 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is ZEPCPKVTLATZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O/c1-25(16-7-8-17-25)18-15-23-13-14-24(19-9-3-2-4-10-19)21-12-6-5-11-20(21)22(23)26/h2-6,9-12H,7-8,13-18H2,1H3/q+1.
What are the key properties of 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one?
4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 350.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1-phenyl-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 3050073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).