methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate

C32H31ClFN3O5 — CID 167688359

IUPACmethyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(-c3c(CO)nn4c3COCC4)c(Cl)ccc2n1CCCOc1cc(C)cc2cc(F)ccc12
InChIInChI=1S/C32H31ClFN3O5/c1-18-13-20-15-21(34)5-6-22(20)27(14-18)42-11-4-9-36-25-8-7-23(33)29(28(25)19(2)31(36)32(39)40-3)30-24(16-38)35-37-10-12-41-17-26(30)37/h5-8,13-15,38H,4,9-12,16-17H2,1-3H3
InChIKeyWOAIYRYDLNAZRL-UHFFFAOYSA-N
MW592.07 g/mol
LogP6.35
Rot. Bonds8

About methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate

methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate (PubChem CID 167688359) has the molecular formula C32H31ClFN3O5 and a molecular weight of 592.07 g/mol. Its IUPAC name is methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate
PubChem CID167688359
Molecular FormulaC32H31ClFN3O5
Molecular Weight592.07 g/mol
Exact Mass591.19
IUPAC Namemethyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate
SMILESCOC(=O)c1c(C)c2c(-c3c(CO)nn4c3COCC4)c(Cl)ccc2n1CCCOc1cc(C)cc2cc(F)ccc12
InChIInChI=1S/C32H31ClFN3O5/c1-18-13-20-15-21(34)5-6-22(20)27(14-18)42-11-4-9-36-25-8-7-23(33)29(28(25)19(2)31(36)32(39)40-3)30-24(16-38)35-37-10-12-41-17-26(30)37/h5-8,13-15,38H,4,9-12,16-17H2,1-3H3
InChIKeyWOAIYRYDLNAZRL-UHFFFAOYSA-N
XLogP6.35
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 167684089
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
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167711911
methyl 5-chloro-4-[5-(hydroxymethyl)-1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 151186670
methyl 5-chloro-4-[4-[2-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]ethyl]-2-methyl-1,4,6,7-tetrahydropyrazolo[5,1-c][1,4]oxazin-8-ium-3-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 171431736
methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate
CID 150199228
methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-5,13,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
CID 164530161
methyl 5-chloro-4-[5-[[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 156833585
methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-3-methylindole-2-carboxylate
CID 167678078
methyl 1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-3-methylindole-2-carboxylate
CID 163282802
methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
CID 164530135
methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
CID 167115371

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate?
The IUPAC name of methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate (CID 167688359) is methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate is COC(=O)c1c(C)c2c(-c3c(CO)nn4c3COCC4)c(Cl)ccc2n1CCCOc1cc(C)cc2cc(F)ccc12.
What is the InChIKey of methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate?
The InChIKey is WOAIYRYDLNAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O5/c1-18-13-20-15-21(34)5-6-22(20)27(14-18)42-11-4-9-36-25-8-7-23(33)29(28(25)19(2)31(36)32(39)40-3)30-24(16-38)35-37-10-12-41-17-26(30)37/h5-8,13-15,38H,4,9-12,16-17H2,1-3H3.
What are the key properties of methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate?
methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate has a molecular weight of 592.07 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-[3-(6-fluoro-3-methylnaphthalen-1-yl)oxypropyl]-4-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-methylindole-2-carboxylate is sourced from PubChem (CID 167688359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).