(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H14ClNO — CID 129404863

IUPAC(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO/c17-13-6-3-5-12(10-13)14-9-8-11-4-1-2-7-15(11)18-16(14)19/h1-7,10,14H,8-9H2,(H,18,19)/t14-/m1/s1
InChIKeyQYZPLEIQKQPNTH-CQSZACIVSA-N
MW271.75 g/mol
LogP4.01
Rot. Bonds1

About (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 129404863) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID129404863
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO/c17-13-6-3-5-12(10-13)14-9-8-11-4-1-2-7-15(11)18-16(14)19/h1-7,10,14H,8-9H2,(H,18,19)/t14-/m1/s1
InChIKeyQYZPLEIQKQPNTH-CQSZACIVSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-(4-hydroxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404884
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404868
(3R)-3-pyridin-3-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404885
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
6-(3-chlorophenyl)piperidine-2,5-dione
CID 22106591
1-(3-chlorophenyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 86585689
(3S)-3-(4-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
CID 129405790
5-(3-chlorophenyl)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 15585559
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312997
3-(3-chlorophenyl)-2,3-dihydro-1H-indole
CID 18675457
3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 129404863) is (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is QYZPLEIQKQPNTH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-13-6-3-5-12(10-13)14-9-8-11-4-1-2-7-15(11)18-16(14)19/h1-7,10,14H,8-9H2,(H,18,19)/t14-/m1/s1.
What are the key properties of (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 271.75 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 129404863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).