3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid

C17H16ClNO3 — CID 19018526

IUPAC3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
SMILESCCCC1c2ccccc2Oc2ccc(Cl)cc2N1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-2-5-13-12-6-3-4-7-15(12)22-16-9-8-11(18)10-14(16)19(13)17(20)21/h3-4,6-10,13H,2,5H2,1H3,(H,20,21)
InChIKeyYKEINEFEPLZFCO-UHFFFAOYSA-N
MW317.77 g/mol
LogP5.47
Rot. Bonds2

About 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid

3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid (PubChem CID 19018526) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
PubChem CID19018526
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
SMILESCCCC1c2ccccc2Oc2ccc(Cl)cc2N1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-2-5-13-12-6-3-4-7-15(12)22-16-9-8-11(18)10-14(16)19(13)17(20)21/h3-4,6-10,13H,2,5H2,1H3,(H,20,21)
InChIKeyYKEINEFEPLZFCO-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.77
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The IUPAC name of 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid (CID 19018526) is 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The canonical SMILES for 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid is CCCC1c2ccccc2Oc2ccc(Cl)cc2N1C(=O)O.
What is the InChIKey of 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
The InChIKey is YKEINEFEPLZFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-2-5-13-12-6-3-4-7-15(12)22-16-9-8-11(18)10-14(16)19(13)17(20)21/h3-4,6-10,13H,2,5H2,1H3,(H,20,21).
What are the key properties of 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid?
3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 19018526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).