4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C14H16N4O3 — CID 138021370

IUPAC4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCn1nncc1CN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-17-10(8-15-16-17)9-18-6-7-21-12-5-3-2-4-11(12)13(18)14(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFSUMUDNEGVFOCA-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.84
Rot. Bonds3

About 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138021370) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138021370
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCn1nncc1CN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-17-10(8-15-16-17)9-18-6-7-21-12-5-3-2-4-11(12)13(18)14(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFSUMUDNEGVFOCA-UHFFFAOYSA-N
XLogP0.84
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
4-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631448
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 90091653
4-(2-cyclobutyloxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 136570141
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021426
4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021365
4-(2-ethyl-5-methyltriazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029527
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029585

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138021370) is 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is Cn1nncc1CN1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is FSUMUDNEGVFOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-17-10(8-15-16-17)9-18-6-7-21-12-5-3-2-4-11(12)13(18)14(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138021370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).