1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one

C20H18ClN3O3 — CID 67244430

IUPAC1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C20H18ClN3O3/c1-4-19(25)23-13(3)10-14-5-7-16(21)11-17(14)20(22-23)15-6-8-18(24(26)27)12(2)9-15/h5-11H,4H2,1-3H3
InChIKeyCZQCAMQNBQMYBK-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.92
Rot. Bonds3

About 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one

1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one (PubChem CID 67244430) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one
PubChem CID67244430
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C20H18ClN3O3/c1-4-19(25)23-13(3)10-14-5-7-16(21)11-17(14)20(22-23)15-6-8-18(24(26)27)12(2)9-15/h5-11H,4H2,1-3H3
InChIKeyCZQCAMQNBQMYBK-UHFFFAOYSA-N
XLogP4.92
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one?
The IUPAC name of 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one (CID 67244430) is 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one.
What is the SMILES notation for 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one?
The canonical SMILES for 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one is CCC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C.
What is the InChIKey of 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one?
The InChIKey is CZQCAMQNBQMYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-4-19(25)23-13(3)10-14-5-7-16(21)11-17(14)20(22-23)15-6-8-18(24(26)27)12(2)9-15/h5-11H,4H2,1-3H3.
What are the key properties of 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one?
1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one has a molecular weight of 383.84 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one is sourced from PubChem (CID 67244430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).