5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C27H28FN5O — CID 50797829

IUPAC5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC(C)C)C(c1cccc(F)c1)c1cccn1-2
InChIInChI=1S/C27H28FN5O/c1-4-23-22-17-32(27(34)29-18(2)3)25(19-10-8-11-20(28)16-19)24-14-9-15-31(24)26(22)33(30-23)21-12-6-5-7-13-21/h5-16,18,25H,4,17H2,1-3H3,(H,29,34)
InChIKeyUBEZWVIMZMIOBL-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.39
Rot. Bonds4

About 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 50797829) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID50797829
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC(C)C)C(c1cccc(F)c1)c1cccn1-2
InChIInChI=1S/C27H28FN5O/c1-4-23-22-17-32(27(34)29-18(2)3)25(19-10-8-11-20(28)16-19)24-14-9-15-31(24)26(22)33(30-23)21-12-6-5-7-13-21/h5-16,18,25H,4,17H2,1-3H3,(H,29,34)
InChIKeyUBEZWVIMZMIOBL-UHFFFAOYSA-N
XLogP5.39
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

(9R)-5-ethyl-9-(3-fluorophenyl)-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874516
(9R)-N-(2,4-difluorophenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330797
5-ethyl-N-(3-fluoro-4-methylphenyl)-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348473
(9R)-N-(4-ethoxyphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224867
(9S)-N-(5-chloro-2-methylphenyl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224803
(9R)-N-(1,3-benzodioxol-5-yl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225119
N-(1,3-benzodioxol-5-yl)-5-ethyl-9-(3-fluorophenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348478
(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874173
(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92867298
(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892352
N-(2,4-difluorophenyl)-5-ethyl-9-(4-ethylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348392
(9S)-N-(3,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874121

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50797829) is 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)NC(C)C)C(c1cccc(F)c1)c1cccn1-2.
What is the InChIKey of 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is UBEZWVIMZMIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-4-23-22-17-32(27(34)29-18(2)3)25(19-10-8-11-20(28)16-19)24-14-9-15-31(24)26(22)33(30-23)21-12-6-5-7-13-21/h5-16,18,25H,4,17H2,1-3H3,(H,29,34).
What are the key properties of 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 50797829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).