N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide

C17H22FN5O2 — CID 74586448

IUPACN-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide
SMILESO=C1NC2C(C(=O)NCc3ccccc3)NNN2C2CCC(F)CC12
InChIInChI=1S/C17H22FN5O2/c18-11-6-7-13-12(8-11)16(24)20-15-14(21-22-23(13)15)17(25)19-9-10-4-2-1-3-5-10/h1-5,11-15,21-22H,6-9H2,(H,19,25)(H,20,24)
InChIKeyWRDYXARQHZMCOR-UHFFFAOYSA-N
MW347.39 g/mol
LogP-0.04
Rot. Bonds3

About N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide

N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide (PubChem CID 74586448) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide
PubChem CID74586448
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC NameN-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide
SMILESO=C1NC2C(C(=O)NCc3ccccc3)NNN2C2CCC(F)CC12
InChIInChI=1S/C17H22FN5O2/c18-11-6-7-13-12(8-11)16(24)20-15-14(21-22-23(13)15)17(25)19-9-10-4-2-1-3-5-10/h1-5,11-15,21-22H,6-9H2,(H,19,25)(H,20,24)
InChIKeyWRDYXARQHZMCOR-UHFFFAOYSA-N
XLogP-0.04
TPSA85.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide?
The IUPAC name of N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide (CID 74586448) is N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide.
What is the SMILES notation for N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide?
The canonical SMILES for N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide is O=C1NC2C(C(=O)NCc3ccccc3)NNN2C2CCC(F)CC12.
What is the InChIKey of N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide?
The InChIKey is WRDYXARQHZMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c18-11-6-7-13-12(8-11)16(24)20-15-14(21-22-23(13)15)17(25)19-9-10-4-2-1-3-5-10/h1-5,11-15,21-22H,6-9H2,(H,19,25)(H,20,24).
What are the key properties of N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide?
N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of -0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-fluoro-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-3-carboxamide is sourced from PubChem (CID 74586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).