4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C15H21NO3 — CID 138052635

IUPAC4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)CCN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-16-9-10-19-13-6-4-3-5-12(13)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyWMPNRAJBDFFGOF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds4

About 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138052635) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138052635
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)CCN1CCOc2ccccc2C1C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(2)7-8-16-9-10-19-13-6-4-3-5-12(13)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyWMPNRAJBDFFGOF-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
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-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021370
4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021365
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 90091653
(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-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138052635) is 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is CC(C)CCN1CCOc2ccccc2C1C(=O)O.
What is the InChIKey of 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is WMPNRAJBDFFGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)7-8-16-9-10-19-13-6-4-3-5-12(13)14(16)15(17)18/h3-6,11,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138052635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).