(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

C33H36F2N4O5 — CID 130237696

IUPAC(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESCOCCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](C2)NC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C33H36F2N4O5/c1-43-14-13-37(17-23-11-12-24(34)15-26(23)35)32(41)25-18-38-19-28-36-16-22-9-5-6-10-27(22)39(28)33(42)29(38)31(30(25)40)44-20-21-7-3-2-4-8-21/h2-4,7-8,11-12,15,18,22,27-28,36H,5-6,9-10,13-14,16-17,19-20H2,1H3/t22-,27-,28-/m0/s1
InChIKeyPGGPZKBBZDQQHS-FAQZDJIUSA-N
MW606.67 g/mol
LogP3.94
Rot. Bonds9

About (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 130237696) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

Compound Name(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
PubChem CID130237696
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESCOCCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](C2)NC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C33H36F2N4O5/c1-43-14-13-37(17-23-11-12-24(34)15-26(23)35)32(41)25-18-38-19-28-36-16-22-9-5-6-10-27(22)39(28)33(42)29(38)31(30(25)40)44-20-21-7-3-2-4-8-21/h2-4,7-8,11-12,15,18,22,27-28,36H,5-6,9-10,13-14,16-17,19-20H2,1H3/t22-,27-,28-/m0/s1
InChIKeyPGGPZKBBZDQQHS-FAQZDJIUSA-N
XLogP3.94
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The IUPAC name of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (CID 130237696) is (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.
What is the SMILES notation for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The canonical SMILES for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is COCCN(Cc1ccc(F)cc1F)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](C2)NC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The InChIKey is PGGPZKBBZDQQHS-FAQZDJIUSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-43-14-13-37(17-23-11-12-24(34)15-26(23)35)32(41)25-18-38-19-28-36-16-22-9-5-6-10-27(22)39(28)33(42)29(38)31(30(25)40)44-20-21-7-3-2-4-8-21/h2-4,7-8,11-12,15,18,22,27-28,36H,5-6,9-10,13-14,16-17,19-20H2,1H3/t22-,27-,28-/m0/s1.
What are the key properties of (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
(2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,10S)-N-[(2,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-15,18-dioxo-16-phenylmethoxy-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 130237696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).