7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol

C18H16Cl4N2O3 — CID 3084599

IUPAC7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13ClN2O.C2H3Cl3O2/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3;1,6-7H
InChIKeySDWAACKJISOIGZ-UHFFFAOYSA-N
MW450.15 g/mol
LogP3.82
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol (PubChem CID 3084599) has the molecular formula C18H16Cl4N2O3 and a molecular weight of 450.15 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
PubChem CID3084599
Molecular FormulaC18H16Cl4N2O3
Molecular Weight450.15 g/mol
Exact Mass447.99
IUPAC Name7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H13ClN2O.C2H3Cl3O2/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3;1,6-7H
InChIKeySDWAACKJISOIGZ-UHFFFAOYSA-N
XLogP3.82
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Oxazepam
CID 4616
Lorazepam
CID 3958
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Prazepam
CID 4890
Temazepam
CID 5391
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol (CID 3084599) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol is CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol?
The InChIKey is SDWAACKJISOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C2H3Cl3O2/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3;1,6-7H.
What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol?
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol has a molecular weight of 450.15 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 3084599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).