7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine

C18H16ClN3O — CID 21396041

IUPAC7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine
SMILESC=CC/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C18H16ClN3O/c1-2-10-20-17-12-22(23)18(13-6-4-3-5-7-13)15-11-14(19)8-9-16(15)21-17/h2-9,11,23H,1,10,12H2/b20-17-
InChIKeyVWAXPKAETHBVLH-JZJYNLBNSA-N
MW325.80 g/mol
LogP2.41
Rot. Bonds3

About 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine

7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine (PubChem CID 21396041) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine
PubChem CID21396041
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine
SMILESC=CC/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C18H16ClN3O/c1-2-10-20-17-12-22(23)18(13-6-4-3-5-7-13)15-11-14(19)8-9-16(15)21-17/h2-9,11,23H,1,10,12H2/b20-17-
InChIKeyVWAXPKAETHBVLH-JZJYNLBNSA-N
XLogP2.41
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine (CID 21396041) is 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine is C=CC/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.
What is the InChIKey of 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine?
The InChIKey is VWAXPKAETHBVLH-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-2-10-20-17-12-22(23)18(13-6-4-3-5-7-13)15-11-14(19)8-9-16(15)21-17/h2-9,11,23H,1,10,12H2/b20-17-.
What are the key properties of 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine?
7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine has a molecular weight of 325.80 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-5-phenyl-N-prop-2-enyl-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 21396041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).