N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide

C41H48ClFN4O5S — CID 146261309

IUPACN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide
SMILESCO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc3n(c2F)CCCC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C41H48ClFN4O5S/c1-26-7-5-10-36(51-2)32-14-11-29(32)22-46-24-41(17-6-8-27-19-30(42)13-15-34(27)41)25-52-37-16-12-28(20-35(37)46)39(48)44-53(50,23-26)45-40(49)33-21-31-9-3-4-18-47(31)38(33)43/h5,10,12-13,15-16,19-21,26,29,32,36H,3-4,6-9,11,14,17-18,22-25H2,1-2H3,(H,44,45,48,49,50)/b10-5+/t26-,29-,32+,36-,41-,53?/m0/s1
InChIKeyPZLMTSQBQTZCPE-OUYNCUPWSA-N
MW763.38 g/mol
LogP7.68
Rot. Bonds3

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide (PubChem CID 146261309) has the molecular formula C41H48ClFN4O5S and a molecular weight of 763.38 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide
PubChem CID146261309
Molecular FormulaC41H48ClFN4O5S
Molecular Weight763.38 g/mol
Exact Mass762.30
IUPAC NameN-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide
SMILESCO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc3n(c2F)CCCC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIInChI=1S/C41H48ClFN4O5S/c1-26-7-5-10-36(51-2)32-14-11-29(32)22-46-24-41(17-6-8-27-19-30(42)13-15-34(27)41)25-52-37-16-12-28(20-35(37)46)39(48)44-53(50,23-26)45-40(49)33-21-31-9-3-4-18-47(31)38(33)43/h5,10,12-13,15-16,19-21,26,29,32,36H,3-4,6-9,11,14,17-18,22-25H2,1-2H3,(H,44,45,48,49,50)/b10-5+/t26-,29-,32+,36-,41-,53?/m0/s1
InChIKeyPZLMTSQBQTZCPE-OUYNCUPWSA-N
XLogP7.68
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.38
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide 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 N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide?
The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide (CID 146261309) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide.
What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide?
The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc3n(c2F)CCCC3)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide?
The InChIKey is PZLMTSQBQTZCPE-OUYNCUPWSA-N. The full InChI is InChI=1S/C41H48ClFN4O5S/c1-26-7-5-10-36(51-2)32-14-11-29(32)22-46-24-41(17-6-8-27-19-30(42)13-15-34(27)41)25-52-37-16-12-28(20-35(37)46)39(48)44-53(50,23-26)45-40(49)33-21-31-9-3-4-18-47(31)38(33)43/h5,10,12-13,15-16,19-21,26,29,32,36H,3-4,6-9,11,14,17-18,22-25H2,1-2H3,(H,44,45,48,49,50)/b10-5+/t26-,29-,32+,36-,41-,53?/m0/s1.
What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide?
N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide has a molecular weight of 763.38 g/mol, XLogP of 7.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-fluoro-5,6,7,8-tetrahydroindolizine-2-carboxamide is sourced from PubChem (CID 146261309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).