2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C26H24FN5O3S — CID 68549045

IUPAC2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1c(CO)sc2c1C(c1ccc(N(C)c3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C26H24FN5O3S/c1-14-21(13-33)36-26-23(14)24(28-20(12-22(34)35)25-30-29-15(2)32(25)26)16-4-8-18(9-5-16)31(3)19-10-6-17(27)7-11-19/h4-11,20,33H,12-13H2,1-3H3,(H,34,35)/t20-/m0/s1
InChIKeyZXIISKSJUHYBRL-FQEVSTJZSA-N
MW505.58 g/mol
LogP4.71
Rot. Bonds6

About 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 68549045) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 CID68549045
Molecular FormulaC26H24FN5O3S
Molecular Weight505.58 g/mol
Exact Mass505.16
IUPAC Name2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1c(CO)sc2c1C(c1ccc(N(C)c3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C26H24FN5O3S/c1-14-21(13-33)36-26-23(14)24(28-20(12-22(34)35)25-30-29-15(2)32(25)26)16-4-8-18(9-5-16)31(3)19-10-6-17(27)7-11-19/h4-11,20,33H,12-13H2,1-3H3,(H,34,35)/t20-/m0/s1
InChIKeyZXIISKSJUHYBRL-FQEVSTJZSA-N
XLogP4.71
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 68549045) is 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 Cc1c(CO)sc2c1C(c1ccc(N(C)c3ccc(F)cc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 ZXIISKSJUHYBRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-14-21(13-33)36-26-23(14)24(28-20(12-22(34)35)25-30-29-15(2)32(25)26)16-4-8-18(9-5-16)31(3)19-10-6-17(27)7-11-19/h4-11,20,33H,12-13H2,1-3H3,(H,34,35)/t20-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 505.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(4-fluoro-N-methylanilino)phenyl]-4-(hydroxymethyl)-5,13-dimethyl-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 68549045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).