2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

C18H17ClN2O — CID 24107

IUPAC2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
SMILESCN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
InChIKeyYAQKGZXXQNKEET-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.26
Rot. Bonds

About 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one

2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one (PubChem CID 24107) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
PubChem CID24107
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
SMILESCN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
InChIKeyYAQKGZXXQNKEET-UHFFFAOYSA-N
XLogP3.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

7-Chloro-5-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13450654
Para-chloroisobutyryl fentanyl
CID 100974915
N-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4647384
4-acetyl-7-chloro-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
CID 5113339
1-[8-Chloro-4-(1-naphthalenyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethanone
CID 2882119
2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone
CID 9843031
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-ethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 9930722
7-chloro-1-(1-methylpiperidin-4-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 13450639
7-chloro-5-(2-chlorophenyl)-1-(1-methylpiperidin-4-yl)-3H-1,4-benzodiazepin-2-one
CID 13450656
2-Chloro-5,6,7,9,10,14B-hexahydro-5-methylisoquino(2,1-D)(1,4)benzodiazepine
CID 28645
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-(3-(dimethylamino)propyl)-5-phenyl-
CID 14194
1-Demethyl-4,5-dihydrodiazepam
CID 15764

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The IUPAC name of 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one (CID 24107) is 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one is CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one?
The InChIKey is YAQKGZXXQNKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one?
2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one has a molecular weight of 312.80 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 24107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).