ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate

C24H33N3O4 — CID 11618776

IUPACethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
SMILESCCOC(=O)CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C24H33N3O4/c1-5-31-21(29)16-27-23(30)26(15-20(28)24(2,3)4)19-14-10-9-13-18(19)22(25-27)17-11-7-6-8-12-17/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3
InChIKeyGFSPHYYQOVJRAO-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate

ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate (PubChem CID 11618776) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
PubChem CID11618776
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
SMILESCCOC(=O)CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C24H33N3O4/c1-5-31-21(29)16-27-23(30)26(15-20(28)24(2,3)4)19-14-10-9-13-18(19)22(25-27)17-11-7-6-8-12-17/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3
InChIKeyGFSPHYYQOVJRAO-UHFFFAOYSA-N
XLogP4.39
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate (CID 11618776) is ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate is CCOC(=O)CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate?
The InChIKey is GFSPHYYQOVJRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-5-31-21(29)16-27-23(30)26(15-20(28)24(2,3)4)19-14-10-9-13-18(19)22(25-27)17-11-7-6-8-12-17/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3.
What are the key properties of ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate?
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate has a molecular weight of 427.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate is sourced from PubChem (CID 11618776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).