4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C16H16N2O4 — CID 138029572

IUPAC4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1[nH]ccc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-11(6-7-17-10)15(19)18-8-9-22-13-5-3-2-4-12(13)14(18)16(20)21/h2-7,14,17H,8-9H2,1H3,(H,20,21)
InChIKeyQQZOIRORJCGPAO-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138029572) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138029572
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCc1[nH]ccc1C(=O)N1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-11(6-7-17-10)15(19)18-8-9-22-13-5-3-2-4-12(13)14(18)16(20)21/h2-7,14,17H,8-9H2,1H3,(H,20,21)
InChIKeyQQZOIRORJCGPAO-UHFFFAOYSA-N
XLogP1.98
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid with MolForge

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Related Compounds

4-(5-methyl-1H-pyrazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029522
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029585
4-(2-ethyl-5-methyltriazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029527
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021365
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021370
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138029572) is 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cc1[nH]ccc1C(=O)N1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is QQZOIRORJCGPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-11(6-7-17-10)15(19)18-8-9-22-13-5-3-2-4-12(13)14(18)16(20)21/h2-7,14,17H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-pyrrole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138029572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).