2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid

C18H14FN3O3S — CID 16672547

IUPAC2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
SMILESCc1cc2c(s1)c1cnn(CC(=O)O)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3S/c1-10-6-14-17(26-10)13-7-20-22(9-15(23)24)18(25)16(13)21(14)8-11-2-4-12(19)5-3-11/h2-7H,8-9H2,1H3,(H,23,24)
InChIKeyWDPVNQUENLAJLM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.99
Rot. Bonds4

About 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid

2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid (PubChem CID 16672547) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
PubChem CID16672547
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
SMILESCc1cc2c(s1)c1cnn(CC(=O)O)c(=O)c1n2Cc1ccc(F)cc1
InChIInChI=1S/C18H14FN3O3S/c1-10-6-14-17(26-10)13-7-20-22(9-15(23)24)18(25)16(13)21(14)8-11-2-4-12(19)5-3-11/h2-7H,8-9H2,1H3,(H,23,24)
InChIKeyWDPVNQUENLAJLM-UHFFFAOYSA-N
XLogP2.99
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid?
The IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid (CID 16672547) is 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid is Cc1cc2c(s1)c1cnn(CC(=O)O)c(=O)c1n2Cc1ccc(F)cc1.
What is the InChIKey of 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid?
The InChIKey is WDPVNQUENLAJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-10-6-14-17(26-10)13-7-20-22(9-15(23)24)18(25)16(13)21(14)8-11-2-4-12(19)5-3-11/h2-7H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid?
2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid is sourced from PubChem (CID 16672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).