5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C14H18N2O3 — CID 83008695

IUPAC5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C1CC1)CCC(=O)N2
InChIInChI=1S/C14H18N2O3/c1-18-12-7-10-11(8-13(12)19-2)16(9-3-4-9)6-5-14(17)15-10/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyIXYFGRNUJUSPRB-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.01
Rot. Bonds3

About 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 83008695) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID83008695
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C1CC1)CCC(=O)N2
InChIInChI=1S/C14H18N2O3/c1-18-12-7-10-11(8-13(12)19-2)16(9-3-4-9)6-5-14(17)15-10/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyIXYFGRNUJUSPRB-UHFFFAOYSA-N
XLogP2.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 83008695) is 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C1CC1)CCC(=O)N2.
What is the InChIKey of 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is IXYFGRNUJUSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-18-12-7-10-11(8-13(12)19-2)16(9-3-4-9)6-5-14(17)15-10/h7-9H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7,8-dimethoxy-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 83008695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).