13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

C31H32N2O3 — CID 23152916

IUPAC13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C31H32N2O3/c34-24-13-10-21(11-14-24)16-17-32-31(35)23-12-15-25-27(20-23)33-18-19-36-28-9-5-4-8-26(28)30(33)29(25)22-6-2-1-3-7-22/h4-5,8-15,20,22,34H,1-3,6-7,16-19H2,(H,32,35)
InChIKeyWKHKJPGQMLMONA-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.43
Rot. Bonds5

About 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide

13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (PubChem CID 23152916) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152916
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C31H32N2O3/c34-24-13-10-21(11-14-24)16-17-32-31(35)23-12-15-25-27(20-23)33-18-19-36-28-9-5-4-8-26(28)30(33)29(25)22-6-2-1-3-7-22/h4-5,8-15,20,22,34H,1-3,6-7,16-19H2,(H,32,35)
InChIKeyWKHKJPGQMLMONA-UHFFFAOYSA-N
XLogP6.43
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide (CID 23152916) is 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
The InChIKey is WKHKJPGQMLMONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c34-24-13-10-21(11-14-24)16-17-32-31(35)23-12-15-25-27(20-23)33-18-19-36-28-9-5-4-8-26(28)30(33)29(25)22-6-2-1-3-7-22/h4-5,8-15,20,22,34H,1-3,6-7,16-19H2,(H,32,35).
What are the key properties of 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide?
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide is sourced from PubChem (CID 23152916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).