N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

C24H22FN5O3 — CID 53184143

IUPACN-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2ccc(F)cc2)CC4)cc1
InChIInChI=1S/C24H22FN5O3/c1-33-18-8-4-16(5-9-18)21-12-22-27-20-10-11-29(14-19(20)23(31)30(22)28-21)24(32)26-13-15-2-6-17(25)7-3-15/h2-9,12,28H,10-11,13-14H2,1H3,(H,26,32)
InChIKeyBULQVENXGJGBHG-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.11
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (PubChem CID 53184143) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
PubChem CID53184143
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC NameN-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2ccc(F)cc2)CC4)cc1
InChIInChI=1S/C24H22FN5O3/c1-33-18-8-4-16(5-9-18)21-12-22-27-20-10-11-29(14-19(20)23(31)30(22)28-21)24(32)26-13-15-2-6-17(25)7-3-15/h2-9,12,28H,10-11,13-14H2,1H3,(H,26,32)
InChIKeyBULQVENXGJGBHG-UHFFFAOYSA-N
XLogP3.11
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (CID 53184143) is N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2ccc(F)cc2)CC4)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The InChIKey is BULQVENXGJGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-33-18-8-4-16(5-9-18)21-12-22-27-20-10-11-29(14-19(20)23(31)30(22)28-21)24(32)26-13-15-2-6-17(25)7-3-15/h2-9,12,28H,10-11,13-14H2,1H3,(H,26,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is sourced from PubChem (CID 53184143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).