10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine

C26H32FN7O — CID 90936679

IUPAC10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine
SMILESC=C(F)C(=CC=C(C)NC1=NCN2CCCCC(c3ccc(OCC)cc3)C2=N1)n1cnc(C)n1
InChIInChI=1S/C26H32FN7O/c1-5-35-22-12-10-21(11-13-22)23-8-6-7-15-33-16-29-26(31-25(23)33)30-18(2)9-14-24(19(3)27)34-17-28-20(4)32-34/h9-14,17,23H,3,5-8,15-16H2,1-2,4H3,(H,29,30)
InChIKeyJMLRXQUKHDQOIF-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.80
Rot. Bonds7

About 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine

10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine (PubChem CID 90936679) has the molecular formula C26H32FN7O and a molecular weight of 477.59 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine.

Molecular Properties

Compound Name10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine
PubChem CID90936679
Molecular FormulaC26H32FN7O
Molecular Weight477.59 g/mol
Exact Mass477.27
IUPAC Name10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine
SMILESC=C(F)C(=CC=C(C)NC1=NCN2CCCCC(c3ccc(OCC)cc3)C2=N1)n1cnc(C)n1
InChIInChI=1S/C26H32FN7O/c1-5-35-22-12-10-21(11-13-22)23-8-6-7-15-33-16-29-26(31-25(23)33)30-18(2)9-14-24(19(3)27)34-17-28-20(4)32-34/h9-14,17,23H,3,5-8,15-16H2,1-2,4H3,(H,29,30)
InChIKeyJMLRXQUKHDQOIF-UHFFFAOYSA-N
XLogP4.80
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine with MolForge

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Related Compounds

(9R)-N-[5-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 89653076
N-[5-fluoro-3-methoxy-1-methyl-4-(3-methyl-1,2,4-triazol-1-yl)cyclohexa-2,4-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 90866399
N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine
CID 91022492
N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide
CID 91142392
N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 91246225
6-[4-(4-Ethoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 123433116
2-(2-Methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 142779885
ethane;1-(2-fluoroprop-2-enyl)-5-methyl-1,2,4-triazole;(9S)-N-[(E)-prop-1-enyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 144028654
N'-[[(2Z,4E)-4-[[10-[4-(2,2-difluoroethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]amino]hexa-2,4-dienyl]-ethylamino]-N-methylideneethanimidamide
CID 144028731
6-[4-(4-Pentoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516751
6-[4-(4-Hexoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516753
6-[4-(4-Propoxyphenyl)piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 172516758

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine?
The IUPAC name of 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine (CID 90936679) is 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine.
What is the SMILES notation for 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine?
The canonical SMILES for 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine is C=C(F)C(=CC=C(C)NC1=NCN2CCCCC(c3ccc(OCC)cc3)C2=N1)n1cnc(C)n1.
What is the InChIKey of 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine?
The InChIKey is JMLRXQUKHDQOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O/c1-5-35-22-12-10-21(11-13-22)23-8-6-7-15-33-16-29-26(31-25(23)33)30-18(2)9-14-24(19(3)27)34-17-28-20(4)32-34/h9-14,17,23H,3,5-8,15-16H2,1-2,4H3,(H,29,30).
What are the key properties of 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine?
10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine has a molecular weight of 477.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine is sourced from PubChem (CID 90936679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).