methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

C31H37F2N3O4 — CID 118551011

IUPACmethyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(CF)ccc3C3CN(C(=O)[C@]4(F)CNC[C@H]4c4ccc(C)cc4)C[C@@H]3C2(OC)C1
InChIInChI=1S/C31H37F2N3O4/c1-19-4-7-21(8-5-19)25-15-34-18-30(25,33)29(38)35-16-24-23-9-6-20(14-32)12-27(23)36-11-10-22(28(37)39-2)13-31(36,40-3)26(24)17-35/h4-9,12,22,24-26,34H,10-11,13-18H2,1-3H3/t22?,24?,25-,26-,30-,31?/m0/s1
InChIKeyBXBVKNBHQDURBK-KGFGOGQYSA-N
MW553.65 g/mol
LogP3.85
Rot. Bonds5

About methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate

methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (PubChem CID 118551011) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
PubChem CID118551011
Molecular FormulaC31H37F2N3O4
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Namemethyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate
SMILESCOC(=O)C1CCN2c3cc(CF)ccc3C3CN(C(=O)[C@]4(F)CNC[C@H]4c4ccc(C)cc4)C[C@@H]3C2(OC)C1
InChIInChI=1S/C31H37F2N3O4/c1-19-4-7-21(8-5-19)25-15-34-18-30(25,33)29(38)35-16-24-23-9-6-20(14-32)12-27(23)36-11-10-22(28(37)39-2)13-31(36,40-3)26(24)17-35/h4-9,12,22,24-26,34H,10-11,13-18H2,1-3H3/t22?,24?,25-,26-,30-,31?/m0/s1
InChIKeyBXBVKNBHQDURBK-KGFGOGQYSA-N
XLogP3.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The IUPAC name of methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate (CID 118551011) is methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate.
What is the SMILES notation for methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The canonical SMILES for methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is COC(=O)C1CCN2c3cc(CF)ccc3C3CN(C(=O)[C@]4(F)CNC[C@H]4c4ccc(C)cc4)C[C@@H]3C2(OC)C1.
What is the InChIKey of methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
The InChIKey is BXBVKNBHQDURBK-KGFGOGQYSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-19-4-7-21(8-5-19)25-15-34-18-30(25,33)29(38)35-16-24-23-9-6-20(14-32)12-27(23)36-11-10-22(28(37)39-2)13-31(36,40-3)26(24)17-35/h4-9,12,22,24-26,34H,10-11,13-18H2,1-3H3/t22?,24?,25-,26-,30-,31?/m0/s1.
What are the key properties of methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate?
methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-15-(fluoromethyl)-4-[(3R,4R)-3-fluoro-4-(4-methylphenyl)pyrrolidine-3-carbonyl]-7-methoxy-4,12-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),14,16-triene-9-carboxylate is sourced from PubChem (CID 118551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).