2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide

C28H34N4O4 — CID 11712880

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H34N4O4/c1-28(2,3)24(34)17-31-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)30-32(27(31)36)18-25(35)29-20-12-9-13-21(33)16-20/h7-9,12-16,19,33H,4-6,10-11,17-18H2,1-3H3,(H,29,35)
InChIKeyDVFKNTWLTRDSFR-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.17
Rot. Bonds6

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide (PubChem CID 11712880) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide
PubChem CID11712880
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H34N4O4/c1-28(2,3)24(34)17-31-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)30-32(27(31)36)18-25(35)29-20-12-9-13-21(33)16-20/h7-9,12-16,19,33H,4-6,10-11,17-18H2,1-3H3,(H,29,35)
InChIKeyDVFKNTWLTRDSFR-UHFFFAOYSA-N
XLogP5.17
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide (CID 11712880) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(O)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide?
The InChIKey is DVFKNTWLTRDSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(2,3)24(34)17-31-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)30-32(27(31)36)18-25(35)29-20-12-9-13-21(33)16-20/h7-9,12-16,19,33H,4-6,10-11,17-18H2,1-3H3,(H,29,35).
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 11712880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).