N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide

C16H20N2O2 — CID 110383960

IUPACN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
SMILESCCCCNC(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H20N2O2/c1-2-3-7-17-16(20)13-9-11-4-5-14(19)18-8-6-12(10-13)15(11)18/h9-10H,2-8H2,1H3,(H,17,20)
InChIKeyHGBLNKZDIACKTR-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.05
Rot. Bonds4

About N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide

N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide (PubChem CID 110383960) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide.

Molecular Properties

Compound NameN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
PubChem CID110383960
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
SMILESCCCCNC(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H20N2O2/c1-2-3-7-17-16(20)13-9-11-4-5-14(19)18-8-6-12(10-13)15(11)18/h9-10H,2-8H2,1H3,(H,17,20)
InChIKeyHGBLNKZDIACKTR-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11-oxo-N-prop-2-enyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383959
N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentanamide
CID 7526325
N,N-diethyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384026
N-butyl-1-methyl-2,3-dihydroindole-5-carboxamide
CID 110485487
N-(2-methylpropyl)-3-oxo-4-azatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene-9-carboxamide
CID 110384354
N-[(2-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110383991
N-(4-methylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384044
N-(2,5-dimethylphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384049
N-butyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67547921
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
N-[2-(diethylamino)ethyl]-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 18577956
N-butyl-3,5-dihydroxybenzamide
CID 91715801

Frequently Asked Questions

What is the IUPAC name of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The IUPAC name of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide (CID 110383960) is N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide.
What is the SMILES notation for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The canonical SMILES for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide is CCCCNC(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
The InChIKey is HGBLNKZDIACKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-3-7-17-16(20)13-9-11-4-5-14(19)18-8-6-12(10-13)15(11)18/h9-10H,2-8H2,1H3,(H,17,20).
What are the key properties of N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide?
N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide is sourced from PubChem (CID 110383960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).