3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid

C19H22N2O4 — CID 125155736

IUPAC3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C19H22N2O4/c1-11-16(12(2)21-17(11)19(23)24)18(22)20-10-13-7-8-25-15-6-4-3-5-14(15)9-13/h3-6,13,21H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m1/s1
InChIKeyGEWAHTMIHWWNQV-CYBMUJFWSA-N
MW342.40 g/mol
LogP2.70
Rot. Bonds4

About 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 125155736) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID125155736
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NC[C@@H]1CCOc2ccccc2C1
InChIInChI=1S/C19H22N2O4/c1-11-16(12(2)21-17(11)19(23)24)18(22)20-10-13-7-8-25-15-6-4-3-5-14(15)9-13/h3-6,13,21H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m1/s1
InChIKeyGEWAHTMIHWWNQV-CYBMUJFWSA-N
XLogP2.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid with MolForge

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Related Compounds

7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-ethyl-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-4-carboxamide
CID 72900967
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 118790782
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 118780035

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (CID 125155736) is 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)NC[C@@H]1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GEWAHTMIHWWNQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-16(12(2)21-17(11)19(23)24)18(22)20-10-13-7-8-25-15-6-4-3-5-14(15)9-13/h3-6,13,21H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m1/s1.
What are the key properties of 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 125155736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).