(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H16ClN — CID 125481104

IUPAC(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESClc1ccc2c(c1)NC[C@H](c1ccccc1)CC2
InChIInChI=1S/C16H16ClN/c17-15-9-8-13-6-7-14(11-18-16(13)10-15)12-4-2-1-3-5-12/h1-5,8-10,14,18H,6-7,11H2/t14-/m1/s1
InChIKeyXUSLXSQVHRCJEU-CQSZACIVSA-N
MW257.76 g/mol
LogP4.48
Rot. Bonds1

About (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine

(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 125481104) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID125481104
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESClc1ccc2c(c1)NC[C@H](c1ccccc1)CC2
InChIInChI=1S/C16H16ClN/c17-15-9-8-13-6-7-14(11-18-16(13)10-15)12-4-2-1-3-5-12/h1-5,8-10,14,18H,6-7,11H2/t14-/m1/s1
InChIKeyXUSLXSQVHRCJEU-CQSZACIVSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
7-chloro-3-fluoro-1,2,3,4-tetrahydroquinoline
CID 84718966
7-chloro-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
CID 154101048
6-chloro-2-phenyl-3,4-dihydro-2H-chromene
CID 13250352
(6S)-6-(4-chlorophenyl)azepan-2-one
CID 97102781
(4S)-6-chloro-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 40649208
(2R)-2,6-diphenyl-1,2,3,4-tetrahydronaphthalene
CID 95564671
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
3-(3-chloro-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314344
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
(1S)-6-chloro-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 96956787
3-(3-chlorophenyl)-2,3-dihydro-1H-indole
CID 18675457

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 125481104) is (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine is Clc1ccc2c(c1)NC[C@H](c1ccccc1)CC2.
What is the InChIKey of (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is XUSLXSQVHRCJEU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16ClN/c17-15-9-8-13-6-7-14(11-18-16(13)10-15)12-4-2-1-3-5-12/h1-5,8-10,14,18H,6-7,11H2/t14-/m1/s1.
What are the key properties of (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
(3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 257.76 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-chloro-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 125481104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).