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

C25H30FN5O4 — CID 75118739

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCC3C(=O)NC4C(c5ccccc5F)NNN4C3C2)cc1OC
InChIInChI=1S/C25H30FN5O4/c1-34-20-10-7-14(11-21(20)35-2)13-27-24(32)15-8-9-17-19(12-15)31-23(28-25(17)33)22(29-30-31)16-5-3-4-6-18(16)26/h3-7,10-11,15,17,19,22-23,29-30H,8-9,12-13H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyFZSUHZIGKKZOAQ-UHFFFAOYSA-N
MW483.54 g/mol
LogP1.77
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 75118739) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID75118739
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCC3C(=O)NC4C(c5ccccc5F)NNN4C3C2)cc1OC
InChIInChI=1S/C25H30FN5O4/c1-34-20-10-7-14(11-21(20)35-2)13-27-24(32)15-8-9-17-19(12-15)31-23(28-25(17)33)22(29-30-31)16-5-3-4-6-18(16)26/h3-7,10-11,15,17,19,22-23,29-30H,8-9,12-13H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyFZSUHZIGKKZOAQ-UHFFFAOYSA-N
XLogP1.77
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-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

3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 75118269
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
1-(2,6-difluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113192262
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
(3S,5R)-3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56855768

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 75118739) is N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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-[(3,4-dimethoxyphenyl)methyl]-3-(2-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-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide is COc1ccc(CNC(=O)C2CCC3C(=O)NC4C(c5ccccc5F)NNN4C3C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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 FZSUHZIGKKZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-34-20-10-7-14(11-21(20)35-2)13-27-24(32)15-8-9-17-19(12-15)31-23(28-25(17)33)22(29-30-31)16-5-3-4-6-18(16)26/h3-7,10-11,15,17,19,22-23,29-30H,8-9,12-13H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-5-oxo-2,3,3a,4,5a,6,7,8,9,9a-decahydro-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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 483.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(2-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 75118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).