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

C22H32FN5O3 — CID 74599103

IUPAC3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C22H32FN5O3/c1-13(2)31-10-4-9-24-21(29)15-7-8-17-18(12-15)28-20(25-22(17)30)19(26-27-28)14-5-3-6-16(23)11-14/h3,5-6,11,13,15,17-20,26-27H,4,7-10,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyXGQXNWVDAPSZRN-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.36
Rot. Bonds7

About 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 74599103) has the molecular formula C22H32FN5O3 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID74599103
Molecular FormulaC22H32FN5O3
Molecular Weight433.53 g/mol
Exact Mass433.25
IUPAC Name3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(C)OCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1
InChIInChI=1S/C22H32FN5O3/c1-13(2)31-10-4-9-24-21(29)15-7-8-17-18(12-15)28-20(25-22(17)30)19(26-27-28)14-5-3-6-16(23)11-14/h3,5-6,11,13,15,17-20,26-27H,4,7-10,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyXGQXNWVDAPSZRN-UHFFFAOYSA-N
XLogP1.36
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[1-(4-fluorophenyl)ethyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 60503970
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CID 17153129
1-(5-fluoro-2-methylbenzoyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 86994763
1-phenyl-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 17152501
3-fluoro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]benzamide
CID 78785991
(2S,3S)-N-(3-ethoxypropyl)-3-(3-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 95739962
1-[(3-bromophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 43924508
(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740531
3-(3-fluorophenyl)-N-(3-methoxypropyl)-4-methyl-5-oxomorpholine-2-carboxamide
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(3R)-1-[(2,6-dichlorophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 93492205
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 74599103) is 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CC(C)OCCCNC(=O)C1CCC2C(=O)NC3C(c4cccc(F)c4)NNN3C2C1.
What is the InChIKey of 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is XGQXNWVDAPSZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O3/c1-13(2)31-10-4-9-24-21(29)15-7-8-17-18(12-15)28-20(25-22(17)30)19(26-27-28)14-5-3-6-16(23)11-14/h3,5-6,11,13,15,17-20,26-27H,4,7-10,12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-oxo-N-(3-propan-2-yloxypropyl)-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74599103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).