4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C16H19NO5 — CID 122440453

IUPAC4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN(C(=O)C1CCCOC1)C2
InChIInChI=1S/C16H19NO5/c18-15(13-2-1-6-21-10-13)17-5-7-22-14-8-11(16(19)20)3-4-12(14)9-17/h3-4,8,13H,1-2,5-7,9-10H2,(H,19,20)
InChIKeyNHCJCXLGEPVVCD-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.53
Rot. Bonds2

About 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122440453) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122440453
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCN(C(=O)C1CCCOC1)C2
InChIInChI=1S/C16H19NO5/c18-15(13-2-1-6-21-10-13)17-5-7-22-14-8-11(16(19)20)3-4-12(14)9-17/h3-4,8,13H,1-2,5-7,9-10H2,(H,19,20)
InChIKeyNHCJCXLGEPVVCD-UHFFFAOYSA-N
XLogP1.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107135412
1-[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-2-hydroxyethanone;methyl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 161426703

Frequently Asked Questions

What is the IUPAC name of 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122440453) is 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)OCCN(C(=O)C1CCCOC1)C2.
What is the InChIKey of 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is NHCJCXLGEPVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-15(13-2-1-6-21-10-13)17-5-7-22-14-8-11(16(19)20)3-4-12(14)9-17/h3-4,8,13H,1-2,5-7,9-10H2,(H,19,20).
What are the key properties of 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122440453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).