N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H31N3O3 — CID 46272244

IUPACN-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-18-10-12-20(13-11-18)29-24(30)22-16-23-21(14-15-32-23)28(22)17-26(29,2)25(31)27-19-8-6-4-5-7-9-19/h10-16,19H,3-9,17H2,1-2H3,(H,27,31)
InChIKeyKLDVKPFPKZSVSS-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.05
Rot. Bonds4

About N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 46272244) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID46272244
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCCc1ccc(N2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-3-18-10-12-20(13-11-18)29-24(30)22-16-23-21(14-15-32-23)28(22)17-26(29,2)25(31)27-19-8-6-4-5-7-9-19/h10-16,19H,3-9,17H2,1-2H3,(H,27,31)
InChIKeyKLDVKPFPKZSVSS-UHFFFAOYSA-N
XLogP5.05
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11R)-N-cycloheptyl-11-methyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721426
(11R)-10-(4-chlorophenyl)-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721356
(11S)-N-cycloheptyl-10-(3-fluorophenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721371
(11R)-N-cyclohexyl-11-methyl-9-oxo-10-propyl-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737568
N-cyclooctyl-11-methyl-10-[(4-methylphenyl)methyl]-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521816
10-cycloheptyl-N-cyclohexyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272193
(11R)-10-benzyl-N-cycloheptyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721352
(11R)-11-methyl-N-[(1R,2R)-2-methylcyclohexyl]-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737920
(11S)-10-(5-chloro-2-methylphenyl)-N-cyclohexyl-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737541
(11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737553
N-cyclooctyl-11-methyl-9-oxo-10-(2-pyrrolidin-1-ylethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521864
N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272336

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 46272244) is N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1ccc(N2C(=O)c3cc4occc4n3CC2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is KLDVKPFPKZSVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-18-10-12-20(13-11-18)29-24(30)22-16-23-21(14-15-32-23)28(22)17-26(29,2)25(31)27-19-8-6-4-5-7-9-19/h10-16,19H,3-9,17H2,1-2H3,(H,27,31).
What are the key properties of N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-10-(4-ethylphenyl)-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 46272244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).