[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone

C29H23ClN2O2 — CID 139193177

IUPAC[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H](c2ccc(Cl)cc2)c2ccccc2O[C@H]2c3ccccc3CCN21
InChIInChI=1S/C29H23ClN2O2/c30-23-16-14-21(15-17-23)27-25-12-6-7-13-26(25)34-29-24-11-5-4-8-20(24)18-19-31(29)32(27)28(33)22-9-2-1-3-10-22/h1-17,27,29H,18-19H2/t27-,29-/m0/s1
InChIKeyKGLORROLAZZTAZ-YTMVLYRLSA-N
MW466.97 g/mol
LogP6.44
Rot. Bonds2

About [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone

[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone (PubChem CID 139193177) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone
PubChem CID139193177
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H](c2ccc(Cl)cc2)c2ccccc2O[C@H]2c3ccccc3CCN21
InChIInChI=1S/C29H23ClN2O2/c30-23-16-14-21(15-17-23)27-25-12-6-7-13-26(25)34-29-24-11-5-4-8-20(24)18-19-31(29)32(27)28(33)22-9-2-1-3-10-22/h1-17,27,29H,18-19H2/t27-,29-/m0/s1
InChIKeyKGLORROLAZZTAZ-YTMVLYRLSA-N
XLogP6.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 46095577
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one
CID 132513003
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
[5-chloro-2-(4-chlorophenyl)-2H-1,3-benzoxazol-3-yl]-phenylmethanone
CID 2806676
(E)-1-[(1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757887
2-[(3R,10bS)-3,5,6,10b-tetrahydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-3-yl]-1-(4-chlorophenyl)ethanone
CID 140922704
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854

Frequently Asked Questions

What is the IUPAC name of [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone?
The IUPAC name of [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone (CID 139193177) is [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone.
What is the SMILES notation for [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone?
The canonical SMILES for [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone is O=C(c1ccccc1)N1[C@@H](c2ccc(Cl)cc2)c2ccccc2O[C@H]2c3ccccc3CCN21.
What is the InChIKey of [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone?
The InChIKey is KGLORROLAZZTAZ-YTMVLYRLSA-N. The full InChI is InChI=1S/C29H23ClN2O2/c30-23-16-14-21(15-17-23)27-25-12-6-7-13-26(25)34-29-24-11-5-4-8-20(24)18-19-31(29)32(27)28(33)22-9-2-1-3-10-22/h1-17,27,29H,18-19H2/t27-,29-/m0/s1.
What are the key properties of [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone?
[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone has a molecular weight of 466.97 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone is sourced from PubChem (CID 139193177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).