3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid

C18H19NO3 — CID 122034197

IUPAC3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
SMILESCc1ccc2c(c1)CN(Cc1cccc(C(=O)O)c1)CCO2
InChIInChI=1S/C18H19NO3/c1-13-5-6-17-16(9-13)12-19(7-8-22-17)11-14-3-2-4-15(10-14)18(20)21/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,21)
InChIKeyRQAXKEAQRMSFSH-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.09
Rot. Bonds3

About 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid

3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid (PubChem CID 122034197) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
PubChem CID122034197
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
SMILESCc1ccc2c(c1)CN(Cc1cccc(C(=O)O)c1)CCO2
InChIInChI=1S/C18H19NO3/c1-13-5-6-17-16(9-13)12-19(7-8-22-17)11-14-3-2-4-15(10-14)18(20)21/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,21)
InChIKeyRQAXKEAQRMSFSH-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(4-benzyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1,3-oxazolidin-2-one
CID 56941756
4-benzyl-N-[(4-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843841
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 25123076
1-[[4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45185768
1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 70026761

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid (CID 122034197) is 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid is Cc1ccc2c(c1)CN(Cc1cccc(C(=O)O)c1)CCO2.
What is the InChIKey of 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
The InChIKey is RQAXKEAQRMSFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-5-6-17-16(9-13)12-19(7-8-22-17)11-14-3-2-4-15(10-14)18(20)21/h2-6,9-10H,7-8,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid?
3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 122034197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).