4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid

C18H18ClNO2 — CID 168861218

IUPAC4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-9-8-14-3-1-2-10-20(17(14)11-16)12-13-4-6-15(7-5-13)18(21)22/h4-9,11H,1-3,10,12H2,(H,21,22)
InChIKeyANCSKMWAZVMQCS-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.38
Rot. Bonds3

About 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid

4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid (PubChem CID 168861218) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
PubChem CID168861218
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCc3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H18ClNO2/c19-16-9-8-14-3-1-2-10-20(17(14)11-16)12-13-4-6-15(7-5-13)18(21)22/h4-9,11H,1-3,10,12H2,(H,21,22)
InChIKeyANCSKMWAZVMQCS-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid with MolForge

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Related Compounds

1-[4-[(6-chloro-2,3-dihydroindol-1-yl)methyl]phenyl]-2-hydroxyethanone
CID 158369593
4-[2-[3,5-dichloro-2-[(6-chloro-2,3-dihydroindol-1-yl)methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
CID 58216136
4-[(6-chloro-4-methyl-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 167188994
1-benzyl-7-prop-1-en-2-yl-3,4-dihydro-2H-quinoline
CID 46894465
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
N-hydroxy-4-[(8-pyridin-4-yl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889599
4-[(3-chloro-6H-benzo[b][1,4]benzothiazepin-5-yl)methyl]benzoic acid
CID 19777978
1-(2-methylpropyl)-3,4-dihydro-2H-quinoline-7-carboxylic acid
CID 82263645
1-[[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]methyl]-1-hydroxyurea
CID 19787321
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040
8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 166803449
4-[(7,8-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 156889603

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid (CID 168861218) is 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCCCc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid?
The InChIKey is ANCSKMWAZVMQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-16-9-8-14-3-1-2-10-20(17(14)11-16)12-13-4-6-15(7-5-13)18(21)22/h4-9,11H,1-3,10,12H2,(H,21,22).
What are the key properties of 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid?
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid has a molecular weight of 315.80 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 168861218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).