methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

C41H45ClFN5O6 — CID 167115351

IUPACmethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOCCn1nc(CCC2OCCn3nc(C)c(-c4c(Cl)ccc5c4c(C)c(C(=O)OC)n5CCCO)c32)cc1CCc1cc(O)c2ccc(F)cc2c1
InChIInChI=1S/C41H45ClFN5O6/c1-24-36-33(46(14-5-17-49)39(24)41(51)53-4)12-11-32(42)38(36)37-25(2)44-48-16-19-54-35(40(37)48)13-8-29-23-30(47(45-29)15-18-52-3)9-6-26-20-27-22-28(43)7-10-31(27)34(50)21-26/h7,10-12,20-23,35,49-50H,5-6,8-9,13-19H2,1-4H3
InChIKeyPAGFAUXWUOEAMS-UHFFFAOYSA-N
MW758.29 g/mol
LogP7.27
Rot. Bonds14

About methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate

methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (PubChem CID 167115351) has the molecular formula C41H45ClFN5O6 and a molecular weight of 758.29 g/mol. Its IUPAC name is methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
PubChem CID167115351
Molecular FormulaC41H45ClFN5O6
Molecular Weight758.29 g/mol
Exact Mass757.30
IUPAC Namemethyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
SMILESCOCCn1nc(CCC2OCCn3nc(C)c(-c4c(Cl)ccc5c4c(C)c(C(=O)OC)n5CCCO)c32)cc1CCc1cc(O)c2ccc(F)cc2c1
InChIInChI=1S/C41H45ClFN5O6/c1-24-36-33(46(14-5-17-49)39(24)41(51)53-4)12-11-32(42)38(36)37-25(2)44-48-16-19-54-35(40(37)48)13-8-29-23-30(47(45-29)15-18-52-3)9-6-26-20-27-22-28(43)7-10-31(27)34(50)21-26/h7,10-12,20-23,35,49-50H,5-6,8-9,13-19H2,1-4H3
InChIKeyPAGFAUXWUOEAMS-UHFFFAOYSA-N
XLogP7.27
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.29
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate (CID 167115351) is methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is COCCn1nc(CCC2OCCn3nc(C)c(-c4c(Cl)ccc5c4c(C)c(C(=O)OC)n5CCCO)c32)cc1CCc1cc(O)c2ccc(F)cc2c1.
What is the InChIKey of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
The InChIKey is PAGFAUXWUOEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN5O6/c1-24-36-33(46(14-5-17-49)39(24)41(51)53-4)12-11-32(42)38(36)37-25(2)44-48-16-19-54-35(40(37)48)13-8-29-23-30(47(45-29)15-18-52-3)9-6-26-20-27-22-28(43)7-10-31(27)34(50)21-26/h7,10-12,20-23,35,49-50H,5-6,8-9,13-19H2,1-4H3.
What are the key properties of methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate?
methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate has a molecular weight of 758.29 g/mol, XLogP of 7.27, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-(2-methoxyethyl)pyrazol-3-yl]ethyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 167115351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).