N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

C23H28N4O2 — CID 131937778

IUPACN-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1onc2c1CCCC2
InChIInChI=1S/C23H28N4O2/c28-22(20-18-8-4-5-9-19(18)25-29-20)24-21-16-12-26-10-11-27(13-16)15-23(21,14-26)17-6-2-1-3-7-17/h1-3,6-7,16,21H,4-5,8-15H2,(H,24,28)
InChIKeyKETUPTXRFMSKPP-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.85
Rot. Bonds3

About N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide

N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (PubChem CID 131937778) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
PubChem CID131937778
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
SMILESO=C(NC1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1onc2c1CCCC2
InChIInChI=1S/C23H28N4O2/c28-22(20-18-8-4-5-9-19(18)25-29-20)24-21-16-12-26-10-11-27(13-16)15-23(21,14-26)17-6-2-1-3-7-17/h1-3,6-7,16,21H,4-5,8-15H2,(H,24,28)
InChIKeyKETUPTXRFMSKPP-UHFFFAOYSA-N
XLogP1.85
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131893762
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239
1-(difluoromethyl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 131892112
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
CID 131951396
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 156584364
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
3-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131912111

Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide (CID 131937778) is N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is O=C(NC1C2CN3CCN(C2)CC1(c1ccccc1)C3)c1onc2c1CCCC2.
What is the InChIKey of N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
The InChIKey is KETUPTXRFMSKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c28-22(20-18-8-4-5-9-19(18)25-29-20)24-21-16-12-26-10-11-27(13-16)15-23(21,14-26)17-6-2-1-3-7-17/h1-3,6-7,16,21H,4-5,8-15H2,(H,24,28).
What are the key properties of N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide?
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 131937778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).