1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone

C18H13ClF3N3O3 — CID 18975134

IUPAC1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCC1Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F
InChIInChI=1S/C18H13ClF3N3O3/c1-10-8-12-2-5-13(19)9-15(12)16(23-24(10)17(26)18(20,21)22)11-3-6-14(7-4-11)25(27)28/h2-7,9-10H,8H2,1H3
InChIKeyRETZCWFYSRWREZ-UHFFFAOYSA-N
MW411.77 g/mol
LogP4.34
Rot. Bonds2

About 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone

1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 18975134) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID18975134
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC Name1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCC1Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F
InChIInChI=1S/C18H13ClF3N3O3/c1-10-8-12-2-5-13(19)9-15(12)16(23-24(10)17(26)18(20,21)22)11-3-6-14(7-4-11)25(27)28/h2-7,9-10H,8H2,1H3
InChIKeyRETZCWFYSRWREZ-UHFFFAOYSA-N
XLogP4.34
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 54.34
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-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone (CID 18975134) is 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone is CC1Cc2ccc(Cl)cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RETZCWFYSRWREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c1-10-8-12-2-5-13(19)9-15(12)16(23-24(10)17(26)18(20,21)22)11-3-6-14(7-4-11)25(27)28/h2-7,9-10H,8H2,1H3.
What are the key properties of 1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone?
1-[8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 411.77 g/mol, XLogP of 4.34, 2 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-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 18975134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).