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

C25H30FN5O2 — CID 74599105

IUPAC3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C25H30FN5O2/c26-19-10-4-9-17(14-19)22-23-28-25(33)20-12-11-18(15-21(20)31(23)30-29-22)24(32)27-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,18,20-23,29-30H,5,8,11-13,15H2,(H,27,32)(H,28,33)
InChIKeyDQEVQFRJQGRLKE-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.18
Rot. Bonds6

About 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599105) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599105
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C25H30FN5O2/c26-19-10-4-9-17(14-19)22-23-28-25(33)20-12-11-18(15-21(20)31(23)30-29-22)24(32)27-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,18,20-23,29-30H,5,8,11-13,15H2,(H,27,32)(H,28,33)
InChIKeyDQEVQFRJQGRLKE-UHFFFAOYSA-N
XLogP2.18
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599105) is 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCCCc1ccccc1)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is DQEVQFRJQGRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-19-10-4-9-17(14-19)22-23-28-25(33)20-12-11-18(15-21(20)31(23)30-29-22)24(32)27-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,18,20-23,29-30H,5,8,11-13,15H2,(H,27,32)(H,28,33).
What are the key properties of 3-(3-fluorophenyl)-5-oxo-N-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 2.18, 6 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-(3-phenylpropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).