7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one

C18H17N3O5 — CID 10066769

IUPAC7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c1-20-14-9-16(26-3)15(25-2)8-13(14)18(19-10-17(20)22)11-5-4-6-12(7-11)21(23)24/h4-9H,10H2,1-3H3
InChIKeyDYHNGQQHDLSHIV-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.43
Rot. Bonds4

About 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one

7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 10066769) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID10066769
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c1-20-14-9-16(26-3)15(25-2)8-13(14)18(19-10-17(20)22)11-5-4-6-12(7-11)21(23)24/h4-9H,10H2,1-3H3
InChIKeyDYHNGQQHDLSHIV-UHFFFAOYSA-N
XLogP2.43
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732622
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 11246008
N-benzyl-3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10072103
5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 87843112
3-[8-methoxy-7-(4-methoxyphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11246900
3-[7-(3-chlorophenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 11281470
tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate
CID 69155651
3-[7-(4-acetylphenyl)-8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 11430620
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7,8-dimethoxy-5-(6-methoxynaphthalen-2-yl)-1-methyl-3H-1,4-benzodiazepin-2-one;5-(1H-indol-2-yl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 157466225

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one (CID 10066769) is 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is DYHNGQQHDLSHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-20-14-9-16(26-3)15(25-2)8-13(14)18(19-10-17(20)22)11-5-4-6-12(7-11)21(23)24/h4-9H,10H2,1-3H3.
What are the key properties of 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one?
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 355.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10066769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).