(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

C24H21N3O — CID 7689392

IUPAC(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2N=C(c2ccccc2)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C24H21N3O/c28-24-23(27-15-14-17-8-4-5-11-19(17)16-27)22(18-9-2-1-3-10-18)25-20-12-6-7-13-21(20)26-24/h1-13,23H,14-16H2,(H,26,28)/t23-/m1/s1
InChIKeyXGETVCYTSAOAJR-HSZRJFAPSA-N
MW367.45 g/mol
LogP4.19
Rot. Bonds2

About (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 7689392) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID7689392
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2N=C(c2ccccc2)[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C24H21N3O/c28-24-23(27-15-14-17-8-4-5-11-19(17)16-27)22(18-9-2-1-3-10-18)25-20-12-6-7-13-21(20)26-24/h1-13,23H,14-16H2,(H,26,28)/t23-/m1/s1
InChIKeyXGETVCYTSAOAJR-HSZRJFAPSA-N
XLogP4.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one with MolForge

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Related Compounds

(3R)-4-phenyl-3-pyrrolidin-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 26365907
2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepine-3-carbaldehyde
CID 13199476
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
CID 131702103
3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139008585
3-[(5-amino-1H-imidazol-2-yl)sulfanyl]-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 139235275
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
2-(azetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 62785737
1,3,8-triazatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),3,5,11,13,15-hexaen-9-one
CID 79294766
3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 6425507
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 7689392) is (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1Nc2ccccc2N=C(c2ccccc2)[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XGETVCYTSAOAJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21N3O/c28-24-23(27-15-14-17-8-4-5-11-19(17)16-27)22(18-9-2-1-3-10-18)25-20-12-6-7-13-21(20)26-24/h1-13,23H,14-16H2,(H,26,28)/t23-/m1/s1.
What are the key properties of (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 367.45 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7689392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).