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

C21H30FN5O3 — CID 74599102

IUPACN-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCCOCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C21H30FN5O3/c1-2-30-10-4-9-23-20(28)14-7-8-16-17(12-14)27-19(24-21(16)29)18(25-26-27)13-5-3-6-15(22)11-13/h3,5-6,11,14,16-19,25-26H,2,4,7-10,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyVKZBEXPNDFZJSW-UHFFFAOYSA-N
MW419.50 g/mol
LogP0.98
Rot. Bonds7

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

N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599102) has the molecular formula C21H30FN5O3 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599102
Molecular FormulaC21H30FN5O3
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC NameN-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCCOCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C21H30FN5O3/c1-2-30-10-4-9-23-20(28)14-7-8-16-17(12-14)27-19(24-21(16)29)18(25-26-27)13-5-3-6-15(22)11-13/h3,5-6,11,14,16-19,25-26H,2,4,7-10,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyVKZBEXPNDFZJSW-UHFFFAOYSA-N
XLogP0.98
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-(3-ethoxypropyl)-3-(3-fluorophenyl)-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 N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599102) is N-(3-ethoxypropyl)-3-(3-fluorophenyl)-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 N-(3-ethoxypropyl)-3-(3-fluorophenyl)-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 N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CCOCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is VKZBEXPNDFZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O3/c1-2-30-10-4-9-23-20(28)14-7-8-16-17(12-14)27-19(24-21(16)29)18(25-26-27)13-5-3-6-15(22)11-13/h3,5-6,11,14,16-19,25-26H,2,4,7-10,12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-(3-ethoxypropyl)-3-(3-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-(3-ethoxypropyl)-3-(3-fluorophenyl)-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 419.50 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-(3-fluorophenyl)-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 74599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).