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

C29H26FN5O2 — CID 46348064

IUPAC5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)C(c1ccc(F)cc1)c1cccn1-2
InChIInChI=1S/C29H26FN5O2/c1-2-25-24-19-34(29(36)31-18-23-10-7-17-37-23)27(20-12-14-21(30)15-13-20)26-11-6-16-33(26)28(24)35(32-25)22-8-4-3-5-9-22/h3-17,27H,2,18-19H2,1H3,(H,31,36)
InChIKeyBVKAAZLIOIDZJH-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.77
Rot. Bonds5

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

5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348064) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348064
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NCc1ccco1)C(c1ccc(F)cc1)c1cccn1-2
InChIInChI=1S/C29H26FN5O2/c1-2-25-24-19-34(29(36)31-18-23-10-7-17-37-23)27(20-12-14-21(30)15-13-20)26-11-6-16-33(26)28(24)35(32-25)22-8-4-3-5-9-22/h3-17,27H,2,18-19H2,1H3,(H,31,36)
InChIKeyBVKAAZLIOIDZJH-UHFFFAOYSA-N
XLogP5.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348064) is 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-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)NCc1ccco1)C(c1ccc(F)cc1)c1cccn1-2.
What is the InChIKey of 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is BVKAAZLIOIDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-2-25-24-19-34(29(36)31-18-23-10-7-17-37-23)27(20-12-14-21(30)15-13-20)26-11-6-16-33(26)28(24)35(32-25)22-8-4-3-5-9-22/h3-17,27H,2,18-19H2,1H3,(H,31,36).
What are the key properties of 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-9-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).