1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone

C34H40FN5O3 — CID 142877961

IUPAC1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone
SMILESC=C/C=C\C(=C/COC)Cn1cncc1CC(=O)N1C/C=C\C=C(\CF)C(C)Cn2cc(-c3ccccc3OC)nc2C1
InChIInChI=1S/C34H40FN5O3/c1-5-6-11-27(15-17-42-3)22-40-25-36-20-29(40)18-34(41)38-16-10-9-12-28(19-35)26(2)21-39-23-31(37-33(39)24-38)30-13-7-8-14-32(30)43-4/h5-15,20,23,25-26H,1,16-19,21-22,24H2,2-4H3/b10-9-,11-6-,27-15+,28-12-
InChIKeyFBGSGTZOISXSST-JMKCRVHWSA-N
MW585.72 g/mol
LogP5.74
Rot. Bonds11

About 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone

1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone (PubChem CID 142877961) has the molecular formula C34H40FN5O3 and a molecular weight of 585.72 g/mol. Its IUPAC name is 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone
PubChem CID142877961
Molecular FormulaC34H40FN5O3
Molecular Weight585.72 g/mol
Exact Mass585.31
IUPAC Name1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone
SMILESC=C/C=C\C(=C/COC)Cn1cncc1CC(=O)N1C/C=C\C=C(\CF)C(C)Cn2cc(-c3ccccc3OC)nc2C1
InChIInChI=1S/C34H40FN5O3/c1-5-6-11-27(15-17-42-3)22-40-25-36-20-29(40)18-34(41)38-16-10-9-12-28(19-35)26(2)21-39-23-31(37-33(39)24-38)30-13-7-8-14-32(30)43-4/h5-15,20,23,25-26H,1,16-19,21-22,24H2,2-4H3/b10-9-,11-6-,27-15+,28-12-
InChIKeyFBGSGTZOISXSST-JMKCRVHWSA-N
XLogP5.74
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone with MolForge

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Related Compounds

4-[[5-[2-[9-fluoro-2-(2-methoxyphenyl)-4,10-dihydroimidazo[2,1-c][1,4]benzodiazepin-5-yl]-2-oxoethyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 10076543
4-[[5-[2-[8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]imidazol-1-yl]methyl]benzonitrile
CID 67543455
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CID 162836771
1-[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
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1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenyl)ethanone
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1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylethanone
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1-[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
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6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
2-amino-3-[[2-amino-3-[2-(2-methoxyphenyl)-8-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[2-(2-methoxyphenyl)-8-propan-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 10175747
(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-tert-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 12985902

Frequently Asked Questions

What is the IUPAC name of 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone?
The IUPAC name of 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone (CID 142877961) is 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone?
The canonical SMILES for 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone is C=C/C=C\C(=C/COC)Cn1cncc1CC(=O)N1C/C=C\C=C(\CF)C(C)Cn2cc(-c3ccccc3OC)nc2C1.
What is the InChIKey of 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone?
The InChIKey is FBGSGTZOISXSST-JMKCRVHWSA-N. The full InChI is InChI=1S/C34H40FN5O3/c1-5-6-11-27(15-17-42-3)22-40-25-36-20-29(40)18-34(41)38-16-10-9-12-28(19-35)26(2)21-39-23-31(37-33(39)24-38)30-13-7-8-14-32(30)43-4/h5-15,20,23,25-26H,1,16-19,21-22,24H2,2-4H3/b10-9-,11-6-,27-15+,28-12-.
What are the key properties of 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone?
1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone has a molecular weight of 585.72 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,6Z)-4-(fluoromethyl)-13-(2-methoxyphenyl)-3-methyl-1,9,12-triazabicyclo[9.3.0]tetradeca-4,6,11,13-tetraen-9-yl]-2-[3-[(2E,3Z)-2-(2-methoxyethylidene)hexa-3,5-dienyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 142877961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).