(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen

C39H54F2N4O5 — CID 170712497

IUPAC(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen
SMILESCC.CC.CC(C)c1cc2ccc(N[C@@H](C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4c3C[C@]3(C)CC=CC4C3)cc2oc1=O.[H][H].[H][H]
InChIInChI=1S/C35H38F2N4O5.2C2H6.2H2/c1-19(2)25-12-21-7-8-23(13-28(21)46-33(25)45)40-20(3)31(43)27-16-35(36,37)18-41(27)29(42)17-39-32(44)24-9-11-38-30-22-6-5-10-34(4,14-22)15-26(24)30;2*1-2;;/h5-9,11-13,19-20,22,27,40H,10,14-18H2,1-4H3,(H,39,44);2*1-2H3;2*1H/t20-,22?,27?,34+;;;;/m0..../s1
InChIKeyDGIIBSQSQDNJKB-LJFGLAOVSA-N
MW696.88 g/mol
LogP7.89
Rot. Bonds8

About (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen

(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen (PubChem CID 170712497) has the molecular formula C39H54F2N4O5 and a molecular weight of 696.88 g/mol. Its IUPAC name is (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen
PubChem CID170712497
Molecular FormulaC39H54F2N4O5
Molecular Weight696.88 g/mol
Exact Mass696.41
IUPAC Name(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen
SMILESCC.CC.CC(C)c1cc2ccc(N[C@@H](C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4c3C[C@]3(C)CC=CC4C3)cc2oc1=O.[H][H].[H][H]
InChIInChI=1S/C35H38F2N4O5.2C2H6.2H2/c1-19(2)25-12-21-7-8-23(13-28(21)46-33(25)45)40-20(3)31(43)27-16-35(36,37)18-41(27)29(42)17-39-32(44)24-9-11-38-30-22-6-5-10-34(4,14-22)15-26(24)30;2*1-2;;/h5-9,11-13,19-20,22,27,40H,10,14-18H2,1-4H3,(H,39,44);2*1-2H3;2*1H/t20-,22?,27?,34+;;;;/m0..../s1
InChIKeyDGIIBSQSQDNJKB-LJFGLAOVSA-N
XLogP7.89
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen?
The IUPAC name of (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen (CID 170712497) is (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen is CC.CC.CC(C)c1cc2ccc(N[C@@H](C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4c3C[C@]3(C)CC=CC4C3)cc2oc1=O.[H][H].[H][H].
What is the InChIKey of (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen?
The InChIKey is DGIIBSQSQDNJKB-LJFGLAOVSA-N. The full InChI is InChI=1S/C35H38F2N4O5.2C2H6.2H2/c1-19(2)25-12-21-7-8-23(13-28(21)46-33(25)45)40-20(3)31(43)27-16-35(36,37)18-41(27)29(42)17-39-32(44)24-9-11-38-30-22-6-5-10-34(4,14-22)15-26(24)30;2*1-2;;/h5-9,11-13,19-20,22,27,40H,10,14-18H2,1-4H3,(H,39,44);2*1-2H3;2*1H/t20-,22?,27?,34+;;;;/m0..../s1.
What are the key properties of (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen?
(9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen has a molecular weight of 696.88 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N-[2-[4,4-difluoro-2-[(2S)-2-[(2-oxo-3-propan-2-ylchromen-7-yl)amino]propanoyl]pyrrolidin-1-yl]-2-oxoethyl]-9-methyl-3-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-6-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 170712497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).