2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide

C22H16FN5O — CID 123641836

IUPAC2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C22H16FN5O/c23-17-11-15(4-5-16(17)21(24)29)19-7-8-20-22(26-19)28(27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11,27H,12H2,(H2,24,29)
InChIKeyVWSFMAJBNHEDSC-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.87
Rot. Bonds4

About 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide

2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide (PubChem CID 123641836) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
PubChem CID123641836
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C22H16FN5O/c23-17-11-15(4-5-16(17)21(24)29)19-7-8-20-22(26-19)28(27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11,27H,12H2,(H2,24,29)
InChIKeyVWSFMAJBNHEDSC-UHFFFAOYSA-N
XLogP3.87
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide with MolForge

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Related Compounds

2-chloro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide
CID 123694813
2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
CID 131740796
1-[4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]pyrazol-1-yl]propan-2-ol
CID 118651379
2-fluoro-N-(2-methylpropyl)-4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyridin-5-yl]benzamide
CID 123849268
2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoic acid
CID 66994823
3-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]anilino]-2-methylpropanoic acid
CID 135353726
2,6-difluoro-N-methoxy-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
CID 71767340
2-chloro-4-[3-(1-quinolin-6-ylethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;2-chloro-4-[3-(quinolin-6-ylmethyl)imidazo[4,5-b]pyridin-5-yl]benzamide
CID 162051583
6-[[5-(3-fluorophenyl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670606
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
6-[[5-[3-fluoro-4-(2-methylpropoxy)phenyl]triazolo[4,5-b]pyridin-3-yl]methyl]quinoline
CID 54670881
4-[2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenoxy]-2-methylbutan-2-amine
CID 123177410

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?
The IUPAC name of 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide (CID 123641836) is 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide is NC(=O)c1ccc(-c2ccc3[nH]n(Cc4ccc5ncccc5c4)c3n2)cc1F.
What is the InChIKey of 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?
The InChIKey is VWSFMAJBNHEDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c23-17-11-15(4-5-16(17)21(24)29)19-7-8-20-22(26-19)28(27-20)12-13-3-6-18-14(10-13)2-1-9-25-18/h1-11,27H,12H2,(H2,24,29).
What are the key properties of 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide?
2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide has a molecular weight of 385.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[8-(quinolin-6-ylmethyl)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]benzamide is sourced from PubChem (CID 123641836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).