2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide

C26H19FN4O2 — CID 135537596

IUPAC2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(F)cc4)cc1c23
InChIInChI=1S/C26H19FN4O2/c27-16-8-6-14(7-9-16)18-12-19(18)25(32)29-17-10-20-23-21(13-28-31-26(20)33)24(30-22(23)11-17)15-4-2-1-3-5-15/h1-11,13,18-19,30H,12H2,(H,29,32)(H,31,33)
InChIKeyXSASYFSOIIVHLP-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.79
Rot. Bonds4

About 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide

2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide (PubChem CID 135537596) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
PubChem CID135537596
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC Name2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
SMILESO=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(F)cc4)cc1c23
InChIInChI=1S/C26H19FN4O2/c27-16-8-6-14(7-9-16)18-12-19(18)25(32)29-17-10-20-23-21(13-28-31-26(20)33)24(30-22(23)11-17)15-4-2-1-3-5-15/h1-11,13,18-19,30H,12H2,(H,29,32)(H,31,33)
InChIKeyXSASYFSOIIVHLP-UHFFFAOYSA-N
XLogP4.79
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 135474816
acetic acid;2-(1H-imidazol-5-yl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide
CID 162332025
trans-(1R,2R)-N-[2-[3-[[chloro(cyclobutyl)amino]methyl]phenyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
CID 136622949
acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid
CID 159684344
4-oxo-4-[(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)amino]butanoic acid
CID 135774085
methyl 6-amino-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;methyl 9-oxo-6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-2-carboxylate;trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 157197250
2-(4-hydroxyphenyl)-N-[9-oxo-2-[(E)-prop-1-enyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]cyclopropane-1-carboxamide;prop-1-ene
CID 142922057
2-amino-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-4-phenylbutanamide;2,2,2-trifluoroacetic acid
CID 135437966
N-[3-(2-hydroxyethyl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-phenylcyclopropane-1-carboxamide
CID 10452862
[4-(6-acetamido-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-2-yl)phenyl]methyl-methylcarbamic acid
CID 135774114
trans-(1R,2R)-N-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 58585969
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide (CID 135537596) is 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide is O=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccc(F)cc4)cc1c23.
What is the InChIKey of 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
The InChIKey is XSASYFSOIIVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2/c27-16-8-6-14(7-9-16)18-12-19(18)25(32)29-17-10-20-23-21(13-28-31-26(20)33)24(30-22(23)11-17)15-4-2-1-3-5-15/h1-11,13,18-19,30H,12H2,(H,29,32)(H,31,33).
What are the key properties of 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide?
2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135537596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).