5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one

C20H18ClN3O3 — CID 20506184

IUPAC5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one
SMILESCC1(C)N=C(c2ccccc2Cl)c2cc(N=C=O)ccc2N(CCO)C1=O
InChIInChI=1S/C20H18ClN3O3/c1-20(2)19(27)24(9-10-25)17-8-7-13(22-12-26)11-15(17)18(23-20)14-5-3-4-6-16(14)21/h3-8,11,25H,9-10H2,1-2H3
InChIKeyOFZMAHKIIZOETM-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.26
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one (PubChem CID 20506184) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one
PubChem CID20506184
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one
SMILESCC1(C)N=C(c2ccccc2Cl)c2cc(N=C=O)ccc2N(CCO)C1=O
InChIInChI=1S/C20H18ClN3O3/c1-20(2)19(27)24(9-10-25)17-8-7-13(22-12-26)11-15(17)18(23-20)14-5-3-4-6-16(14)21/h3-8,11,25H,9-10H2,1-2H3
InChIKeyOFZMAHKIIZOETM-UHFFFAOYSA-N
XLogP3.26
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one (CID 20506184) is 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one is CC1(C)N=C(c2ccccc2Cl)c2cc(N=C=O)ccc2N(CCO)C1=O.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one?
The InChIKey is OFZMAHKIIZOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-20(2)19(27)24(9-10-25)17-8-7-13(22-12-26)11-15(17)18(23-20)14-5-3-4-6-16(14)21/h3-8,11,25H,9-10H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one has a molecular weight of 383.84 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20506184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).