7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol

C17H17ClN2O2 — CID 618303

IUPAC7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
SMILESCOC1(O)CN=C(c2ccccc2)c2cc(Cl)ccc2N1C
InChIInChI=1S/C17H17ClN2O2/c1-20-15-9-8-13(18)10-14(15)16(12-6-4-3-5-7-12)19-11-17(20,21)22-2/h3-10,21H,11H2,1-2H3
InChIKeyRTBMWGQHDJEEPH-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.92
Rot. Bonds2

About 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol

7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol (PubChem CID 618303) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol.

Molecular Properties

Compound Name7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
PubChem CID618303
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
SMILESCOC1(O)CN=C(c2ccccc2)c2cc(Cl)ccc2N1C
InChIInChI=1S/C17H17ClN2O2/c1-20-15-9-8-13(18)10-14(15)16(12-6-4-3-5-7-12)19-11-17(20,21)22-2/h3-10,21H,11H2,1-2H3
InChIKeyRTBMWGQHDJEEPH-UHFFFAOYSA-N
XLogP2.92
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
CID 3054334
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802015
8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 12802019

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol?
The IUPAC name of 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol (CID 618303) is 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol.
What is the SMILES notation for 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol?
The canonical SMILES for 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol is COC1(O)CN=C(c2ccccc2)c2cc(Cl)ccc2N1C.
What is the InChIKey of 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol?
The InChIKey is RTBMWGQHDJEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-20-15-9-8-13(18)10-14(15)16(12-6-4-3-5-7-12)19-11-17(20,21)22-2/h3-10,21H,11H2,1-2H3.
What are the key properties of 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol?
7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol has a molecular weight of 316.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol is sourced from PubChem (CID 618303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).