4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide

C27H25N3O2 — CID 46092004

IUPAC4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C27H25N3O2/c31-27(28-17-18-32-22-9-2-1-3-10-22)21-15-13-20(14-16-21)25-24-12-6-8-19-7-4-5-11-23(19)26(24)30-29-25/h1-5,7,9-11,13-16H,6,8,12,17-18H2,(H,28,31)(H,29,30)
InChIKeyXQKDUWGJAOTIMA-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.04
Rot. Bonds6

About 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide

4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide (PubChem CID 46092004) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide
PubChem CID46092004
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C27H25N3O2/c31-27(28-17-18-32-22-9-2-1-3-10-22)21-15-13-20(14-16-21)25-24-12-6-8-19-7-4-5-11-23(19)26(24)30-29-25/h1-5,7,9-11,13-16H,6,8,12,17-18H2,(H,28,31)(H,29,30)
InChIKeyXQKDUWGJAOTIMA-UHFFFAOYSA-N
XLogP5.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-methylbenzamide
CID 46091992
4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-N-[3-(dipropylamino)propyl]benzamide
CID 18415999
4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide
CID 46704846
4-(2-formylphenyl)-N-(2-phenoxyethyl)benzamide
CID 141009593
N-(2-methoxyethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953968
N-(2,5-dichloropentyl)-4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzamide
CID 18415821
ethyl 3-[[4-(1,4-dihydrochromeno[3,4-d]pyrazol-3-yl)benzoyl]amino]propanoate
CID 91634471
N-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]-4-fluorobenzamide
CID 18415800
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylbenzamide
CID 113101431
N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide
CID 162289382
4-(2-oxopiperidin-1-yl)-N-(2-phenoxyethyl)benzamide
CID 32934030
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55953672

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide?
The IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide (CID 46092004) is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide is O=C(NCCOc1ccccc1)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1.
What is the InChIKey of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide?
The InChIKey is XQKDUWGJAOTIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-27(28-17-18-32-22-9-2-1-3-10-22)21-15-13-20(14-16-21)25-24-12-6-8-19-7-4-5-11-23(19)26(24)30-29-25/h1-5,7,9-11,13-16H,6,8,12,17-18H2,(H,28,31)(H,29,30).
What are the key properties of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide?
4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide has a molecular weight of 423.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 46092004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).