(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone

C18H19N3O3 — CID 91673334

IUPAC(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN=Cc3cc(N)ccc32)c1
InChIInChI=1S/C18H19N3O3/c1-23-15-8-12(9-16(10-15)24-2)18(22)21-6-5-20-11-13-7-14(19)3-4-17(13)21/h3-4,7-11H,5-6,19H2,1-2H3
InChIKeyUETYOTXARLOBIR-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.37
Rot. Bonds3

About (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone

(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 91673334) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID91673334
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN=Cc3cc(N)ccc32)c1
InChIInChI=1S/C18H19N3O3/c1-23-15-8-12(9-16(10-15)24-2)18(22)21-6-5-20-11-13-7-14(19)3-4-17(13)21/h3-4,7-11H,5-6,19H2,1-2H3
InChIKeyUETYOTXARLOBIR-UHFFFAOYSA-N
XLogP2.37
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone (CID 91673334) is (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN=Cc3cc(N)ccc32)c1.
What is the InChIKey of (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is UETYOTXARLOBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-23-15-8-12(9-16(10-15)24-2)18(22)21-6-5-20-11-13-7-14(19)3-4-17(13)21/h3-4,7-11H,5-6,19H2,1-2H3.
What are the key properties of (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone?
(7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 325.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-2,3-dihydro-1,4-benzodiazepin-1-yl)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 91673334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).