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

C24H28FN5O2 — CID 74599091

IUPAC3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C24H28FN5O2/c25-18-8-4-7-16(13-18)21-22-27-24(32)19-10-9-17(14-20(19)30(22)29-28-21)23(31)26-12-11-15-5-2-1-3-6-15/h1-8,13,17,19-22,28-29H,9-12,14H2,(H,26,31)(H,27,32)
InChIKeyVMYFJXDVSDYCPP-UHFFFAOYSA-N
MW437.52 g/mol
LogP1.79
Rot. Bonds5

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

3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599091) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599091
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C24H28FN5O2/c25-18-8-4-7-16(13-18)21-22-27-24(32)19-10-9-17(14-20(19)30(22)29-28-21)23(31)26-12-11-15-5-2-1-3-6-15/h1-8,13,17,19-22,28-29H,9-12,14H2,(H,26,31)(H,27,32)
InChIKeyVMYFJXDVSDYCPP-UHFFFAOYSA-N
XLogP1.79
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599091) is 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-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 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is VMYFJXDVSDYCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-18-8-4-7-16(13-18)21-22-27-24(32)19-10-9-17(14-20(19)30(22)29-28-21)23(31)26-12-11-15-5-2-1-3-6-15/h1-8,13,17,19-22,28-29H,9-12,14H2,(H,26,31)(H,27,32).
What are the key properties of 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).