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

C23H25F2N5O2 — CID 74599104

IUPAC3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C23H25F2N5O2/c24-16-6-3-5-13(10-16)20-21-27-23(32)17-9-8-14(11-19(17)30(21)29-28-20)22(31)26-12-15-4-1-2-7-18(15)25/h1-7,10,14,17,19-21,28-29H,8-9,11-12H2,(H,26,31)(H,27,32)
InChIKeyMQYCZVHQIWQROQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.89
Rot. Bonds4

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

3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599104) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-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)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599104
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C23H25F2N5O2/c24-16-6-3-5-13(10-16)20-21-27-23(32)17-9-8-14(11-19(17)30(21)29-28-20)22(31)26-12-15-4-1-2-7-18(15)25/h1-7,10,14,17,19-21,28-29H,8-9,11-12H2,(H,26,31)(H,27,32)
InChIKeyMQYCZVHQIWQROQ-UHFFFAOYSA-N
XLogP1.89
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-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)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599104) is 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-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)-N-[(2-fluorophenyl)methyl]-5-oxo-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)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1ccccc1F)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is MQYCZVHQIWQROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c24-16-6-3-5-13(10-16)20-21-27-23(32)17-9-8-14(11-19(17)30(21)29-28-20)22(31)26-12-15-4-1-2-7-18(15)25/h1-7,10,14,17,19-21,28-29H,8-9,11-12H2,(H,26,31)(H,27,32).
What are the key properties of 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).