14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide

C22H30FN5O2 — CID 110201180

IUPAC14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
SMILESO=C(NCC1CCCO1)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O2/c23-18-9-7-17(8-10-18)21-26-25-20-11-14-27(12-3-1-2-4-13-28(20)21)22(29)24-16-19-6-5-15-30-19/h7-10,19H,1-6,11-16H2,(H,24,29)
InChIKeyLIFMCWPSLORGDU-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.39
Rot. Bonds3

About 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide

14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide (PubChem CID 110201180) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide.

Molecular Properties

Compound Name14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
PubChem CID110201180
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide
SMILESO=C(NCC1CCCO1)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5O2/c23-18-9-7-17(8-10-18)21-26-25-20-11-14-27(12-3-1-2-4-13-28(20)21)22(29)24-16-19-6-5-15-30-19/h7-10,19H,1-6,11-16H2,(H,24,29)
InChIKeyLIFMCWPSLORGDU-UHFFFAOYSA-N
XLogP3.39
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The IUPAC name of 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide (CID 110201180) is 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide.
What is the SMILES notation for 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The canonical SMILES for 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide is O=C(NCC1CCCO1)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
The InChIKey is LIFMCWPSLORGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c23-18-9-7-17(8-10-18)21-26-25-20-11-14-27(12-3-1-2-4-13-28(20)21)22(29)24-16-19-6-5-15-30-19/h7-10,19H,1-6,11-16H2,(H,24,29).
What are the key properties of 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide?
14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-8-carboxamide is sourced from PubChem (CID 110201180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).