4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C17H20N2O4 — CID 166290460

IUPAC4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H20N2O4/c1-3-8-18(9-4-2)17(22)19-10-11-23-15-13(12-19)6-5-7-14(15)16(20)21/h3-7H,1-2,8-12H2,(H,20,21)
InChIKeyBRUHSNLSLNJCOP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.37
Rot. Bonds5

About 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 166290460) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID166290460
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H20N2O4/c1-3-8-18(9-4-2)17(22)19-10-11-23-15-13(12-19)6-5-7-14(15)16(20)21/h3-7H,1-2,8-12H2,(H,20,21)
InChIKeyBRUHSNLSLNJCOP-UHFFFAOYSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166291488
4-hept-6-enyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 107007885
4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 136570130
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846012
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 138021364
4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846013
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
N,N-bis(prop-2-enyl)piperazine-1-carboxamide
CID 70546144
4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167750844
4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167860763

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 166290460) is 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is C=CCN(CC=C)C(=O)N1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is BRUHSNLSLNJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-8-18(9-4-2)17(22)19-10-11-23-15-13(12-19)6-5-7-14(15)16(20)21/h3-7H,1-2,8-12H2,(H,20,21).
What are the key properties of 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 166290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).