8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one

C19H19ClN2O — CID 620747

IUPAC8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
SMILESCCCN1C(=O)CC/N=C(/c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O/c1-2-12-22-17-9-8-15(20)13-16(17)19(21-11-10-18(22)23)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3/b21-19-
InChIKeyMQVKOULZESCGIG-VZCXRCSSSA-N
MW326.83 g/mol
LogP4.32
Rot. Bonds3

About 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one

8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one (PubChem CID 620747) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one.

Molecular Properties

Compound Name8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
PubChem CID620747
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
SMILESCCCN1C(=O)CC/N=C(/c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O/c1-2-12-22-17-9-8-15(20)13-16(17)19(21-11-10-18(22)23)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3/b21-19-
InChIKeyMQVKOULZESCGIG-VZCXRCSSSA-N
XLogP4.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-ethyl-8-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 619356
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one?
The IUPAC name of 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one (CID 620747) is 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one.
What is the SMILES notation for 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one?
The canonical SMILES for 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one is CCCN1C(=O)CC/N=C(/c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one?
The InChIKey is MQVKOULZESCGIG-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-2-12-22-17-9-8-15(20)13-16(17)19(21-11-10-18(22)23)14-6-4-3-5-7-14/h3-9,13H,2,10-12H2,1H3/b21-19-.
What are the key properties of 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one?
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one has a molecular weight of 326.83 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one is sourced from PubChem (CID 620747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).