13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C23H23NO3 — CID 11994755

IUPAC13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C23H23NO3/c25-23(26)16-10-11-17-19(14-16)24-12-13-27-20-9-5-4-8-18(20)22(24)21(17)15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26)
InChIKeyVKTWFDHUNCNXTL-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.45
Rot. Bonds2

About 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid

13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 11994755) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID11994755
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C23H23NO3/c25-23(26)16-10-11-17-19(14-16)24-12-13-27-20-9-5-4-8-18(20)22(24)21(17)15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26)
InChIKeyVKTWFDHUNCNXTL-UHFFFAOYSA-N
XLogP5.45
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 11994755) is 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is VKTWFDHUNCNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-23(26)16-10-11-17-19(14-16)24-12-13-27-20-9-5-4-8-18(20)22(24)21(17)15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26).
What are the key properties of 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 11994755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).