methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate

C38H35Cl2FN4O4 — CID 155455933

IUPACmethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]2(C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C38H35Cl2FN4O4/c1-4-49-26-11-5-8-22(18-26)21-45-31-16-17-44-30-15-14-23(36(46)48-3)19-29(30)43-35(44)32(31)33(27-12-7-13-28(40)34(27)41)38(45,2)37(47)42-25-10-6-9-24(39)20-25/h5-15,18-20,31-33H,4,16-17,21H2,1-3H3,(H,42,47)/t31-,32+,33-,38+/m0/s1
InChIKeyBHRGOKCFRKCBQM-AEBZVMFJSA-N
MW701.63 g/mol
LogP8.22
Rot. Bonds8

About methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate

methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate (PubChem CID 155455933) has the molecular formula C38H35Cl2FN4O4 and a molecular weight of 701.63 g/mol. Its IUPAC name is methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
PubChem CID155455933
Molecular FormulaC38H35Cl2FN4O4
Molecular Weight701.63 g/mol
Exact Mass700.20
IUPAC Namemethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]2(C)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C38H35Cl2FN4O4/c1-4-49-26-11-5-8-22(18-26)21-45-31-16-17-44-30-15-14-23(36(46)48-3)19-29(30)43-35(44)32(31)33(27-12-7-13-28(40)34(27)41)38(45,2)37(47)42-25-10-6-9-24(39)20-25/h5-15,18-20,31-33H,4,16-17,21H2,1-3H3,(H,42,47)/t31-,32+,33-,38+/m0/s1
InChIKeyBHRGOKCFRKCBQM-AEBZVMFJSA-N
XLogP8.22
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The IUPAC name of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate (CID 155455933) is methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate is CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]2(C)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The InChIKey is BHRGOKCFRKCBQM-AEBZVMFJSA-N. The full InChI is InChI=1S/C38H35Cl2FN4O4/c1-4-49-26-11-5-8-22(18-26)21-45-31-16-17-44-30-15-14-23(36(46)48-3)19-29(30)43-35(44)32(31)33(27-12-7-13-28(40)34(27)41)38(45,2)37(47)42-25-10-6-9-24(39)20-25/h5-15,18-20,31-33H,4,16-17,21H2,1-3H3,(H,42,47)/t31-,32+,33-,38+/m0/s1.
What are the key properties of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate has a molecular weight of 701.63 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate is sourced from PubChem (CID 155455933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).