5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide

C25H20FN5O2 — CID 19699096

IUPAC5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ncccc32)cc1
InChIInChI=1S/C25H20FN5O2/c1-15-4-7-18(26)13-20(15)24(32)29-19-8-5-16(6-9-19)25(33)31-12-10-17-14-28-30-22(17)23-21(31)3-2-11-27-23/h2-9,11,13-14H,10,12H2,1H3,(H,28,30)(H,29,32)
InChIKeyBHXPKOMQKXYZCQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.37
Rot. Bonds3

About 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide

5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide (PubChem CID 19699096) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide
PubChem CID19699096
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ncccc32)cc1
InChIInChI=1S/C25H20FN5O2/c1-15-4-7-18(26)13-20(15)24(32)29-19-8-5-16(6-9-19)25(33)31-12-10-17-14-28-30-22(17)23-21(31)3-2-11-27-23/h2-9,11,13-14H,10,12H2,1H3,(H,28,30)(H,29,32)
InChIKeyBHXPKOMQKXYZCQ-UHFFFAOYSA-N
XLogP4.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide?
The IUPAC name of 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide (CID 19699096) is 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ncccc32)cc1.
What is the InChIKey of 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide?
The InChIKey is BHXPKOMQKXYZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-15-4-7-18(26)13-20(15)24(32)29-19-8-5-16(6-9-19)25(33)31-12-10-17-14-28-30-22(17)23-21(31)3-2-11-27-23/h2-9,11,13-14H,10,12H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide?
5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide has a molecular weight of 441.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[4-(3,4,9,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19699096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).