5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one

C26H26FN5O2 — CID 77334681

IUPAC5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
SMILESCOc1cc(C=C2CCCN3C2=NC(=O)CCN3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-18-16-30(17-28-18)23-10-5-19(15-24(23)34-2)14-20-4-3-12-32-26(20)29-25(33)11-13-31(32)22-8-6-21(27)7-9-22/h5-10,14-17H,3-4,11-13H2,1-2H3
InChIKeyPJARZRZBZXCOKB-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.56
Rot. Bonds4

About 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one

5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one (PubChem CID 77334681) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
PubChem CID77334681
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one
SMILESCOc1cc(C=C2CCCN3C2=NC(=O)CCN3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26FN5O2/c1-18-16-30(17-28-18)23-10-5-19(15-24(23)34-2)14-20-4-3-12-32-26(20)29-25(33)11-13-31(32)22-8-6-21(27)7-9-22/h5-10,14-17H,3-4,11-13H2,1-2H3
InChIKeyPJARZRZBZXCOKB-UHFFFAOYSA-N
XLogP4.56
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one with MolForge

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Related Compounds

(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one
CID 75171421
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(9E)-4-(4-fluoro-3-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-3-one
CID 143987753
1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90766836
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961743

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one (CID 77334681) is 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one is COc1cc(C=C2CCCN3C2=NC(=O)CCN3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one?
The InChIKey is PJARZRZBZXCOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-18-16-30(17-28-18)23-10-5-19(15-24(23)34-2)14-20-4-3-12-32-26(20)29-25(33)11-13-31(32)22-8-6-21(27)7-9-22/h5-10,14-17H,3-4,11-13H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one?
5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one has a molecular weight of 459.53 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,7,8,9-tetrahydro-3H-pyrido[1,2-b][1,2,4]triazepin-2-one is sourced from PubChem (CID 77334681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).