2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C27H24FN5O3S — CID 68546793

IUPAC2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(NC(=O)Cc3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C27H24FN5O3S/c1-14-15(2)37-27-24(14)25(30-21(13-23(35)36)26-32-31-16(3)33(26)27)18-6-10-20(11-7-18)29-22(34)12-17-4-8-19(28)9-5-17/h4-11,21H,12-13H2,1-3H3,(H,29,34)(H,35,36)/t21-/m0/s1
InChIKeyAKBONVMPABBGIY-NRFANRHFSA-N
MW517.59 g/mol
LogP4.94
Rot. Bonds6

About 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68546793) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
PubChem CID68546793
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(NC(=O)Cc3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C27H24FN5O3S/c1-14-15(2)37-27-24(14)25(30-21(13-23(35)36)26-32-31-16(3)33(26)27)18-6-10-20(11-7-18)29-22(34)12-17-4-8-19(28)9-5-17/h4-11,21H,12-13H2,1-3H3,(H,29,34)(H,35,36)/t21-/m0/s1
InChIKeyAKBONVMPABBGIY-NRFANRHFSA-N
XLogP4.94
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68546793) is 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(NC(=O)Cc3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The InChIKey is AKBONVMPABBGIY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-14-15(2)37-27-24(14)25(30-21(13-23(35)36)26-32-31-16(3)33(26)27)18-6-10-20(11-7-18)29-22(34)12-17-4-8-19(28)9-5-17/h4-11,21H,12-13H2,1-3H3,(H,29,34)(H,35,36)/t21-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 517.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).