trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C28H31ClFN3O3 — CID 56597676

IUPACtrans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4F)c4ncccc34)C2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-27(2)18(8-10-28(27,3)26(35)36)13-24(34)32-12-9-20-21-5-4-11-31-25(21)33(23(20)16-32)15-17-6-7-19(29)14-22(17)30/h4-7,11,14,18H,8-10,12-13,15-16H2,1-3H3,(H,35,36)/t18-,28+/m1/s1
InChIKeyBVNROJODUWCTIE-WRHNGFHOSA-N
MW512.03 g/mol
LogP5.68
Rot. Bonds5

About trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 56597676) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID56597676
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC Nametrans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4F)c4ncccc34)C2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-27(2)18(8-10-28(27,3)26(35)36)13-24(34)32-12-9-20-21-5-4-11-31-25(21)33(23(20)16-32)15-17-6-7-19(29)14-22(17)30/h4-7,11,14,18H,8-10,12-13,15-16H2,1-3H3,(H,35,36)/t18-,28+/m1/s1
InChIKeyBVNROJODUWCTIE-WRHNGFHOSA-N
XLogP5.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 56597676) is trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4F)c4ncccc34)C2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is BVNROJODUWCTIE-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-27(2)18(8-10-28(27,3)26(35)36)13-24(34)32-12-9-20-21-5-4-11-31-25(21)33(23(20)16-32)15-17-6-7-19(29)14-22(17)30/h4-7,11,14,18H,8-10,12-13,15-16H2,1-3H3,(H,35,36)/t18-,28+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 512.03 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 56597676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).