N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C23H26FN5O2 — CID 74599076

IUPACN-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1
InChIInChI=1S/C23H26FN5O2/c24-17-9-6-14(7-10-17)13-25-22(30)16-8-11-18-19(12-16)29-21(26-23(18)31)20(27-28-29)15-4-2-1-3-5-15/h1-7,9-10,16,18-21,27-28H,8,11-13H2,(H,25,30)(H,26,31)
InChIKeyGDRGYXBEDMEQSQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.75
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599076) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599076
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC NameN-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1
InChIInChI=1S/C23H26FN5O2/c24-17-9-6-14(7-10-17)13-25-22(30)16-8-11-18-19(12-16)29-21(26-23(18)31)20(27-28-29)15-4-2-1-3-5-15/h1-7,9-10,16,18-21,27-28H,8,11-13H2,(H,25,30)(H,26,31)
InChIKeyGDRGYXBEDMEQSQ-UHFFFAOYSA-N
XLogP1.75
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599076) is N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccc(F)cc1)C1CCC2C(=O)NC3C(c4ccccc4)NNN3C2C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is GDRGYXBEDMEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2/c24-17-9-6-14(7-10-17)13-25-22(30)16-8-11-18-19(12-16)29-21(26-23(18)31)20(27-28-29)15-4-2-1-3-5-15/h1-7,9-10,16,18-21,27-28H,8,11-13H2,(H,25,30)(H,26,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-oxo-3-phenyl-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).