naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate

C41H47FN2O7 — CID 163396064

IUPACnaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC2(OC)CCC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C41H47FN2O7/c1-40(39(47)50-23-28-10-6-9-25-8-4-5-11-30(25)28)18-14-29(15-19-40)51-34-21-31(33(48-2)22-32(34)42)37(45)44-36-27-13-12-26(20-27)35(36)38(46)43-24-41(49-3)16-7-17-41/h4-6,8-13,21-22,26-27,29,35-36H,7,14-20,23-24H2,1-3H3,(H,43,46)(H,44,45)/t26-,27+,29?,35+,36-,40?/m1/s1
InChIKeyFTKKLBOSCAVRFE-JUJICGPVSA-N
MW698.83 g/mol
LogP6.66
Rot. Bonds12

About naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate

naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 163396064) has the molecular formula C41H47FN2O7 and a molecular weight of 698.83 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
PubChem CID163396064
Molecular FormulaC41H47FN2O7
Molecular Weight698.83 g/mol
Exact Mass698.34
IUPAC Namenaphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC2(OC)CCC2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C41H47FN2O7/c1-40(39(47)50-23-28-10-6-9-25-8-4-5-11-30(25)28)18-14-29(15-19-40)51-34-21-31(33(48-2)22-32(34)42)37(45)44-36-27-13-12-26(20-27)35(36)38(46)43-24-41(49-3)16-7-17-41/h4-6,8-13,21-22,26-27,29,35-36H,7,14-20,23-24H2,1-3H3,(H,43,46)(H,44,45)/t26-,27+,29?,35+,36-,40?/m1/s1
InChIKeyFTKKLBOSCAVRFE-JUJICGPVSA-N
XLogP6.66
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 167398145
naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090181
naphthalen-1-ylmethyl 4-[5-[[(1R,2R,3S,4S)-3-[[(1S)-2,2-dimethylcyclopentyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxy-2-methylphenoxy]-1-methylcyclohexane-1-carboxylate
CID 170366107
methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170360264
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
naphthalen-1-ylmethyl 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methylidene]-1-methylcyclohexane-1-carboxylate
CID 163395117
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 167397975
methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111107

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate (CID 163396064) is naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate is COc1cc(F)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC2(OC)CCC2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate?
The InChIKey is FTKKLBOSCAVRFE-JUJICGPVSA-N. The full InChI is InChI=1S/C41H47FN2O7/c1-40(39(47)50-23-28-10-6-9-25-8-4-5-11-30(25)28)18-14-29(15-19-40)51-34-21-31(33(48-2)22-32(34)42)37(45)44-36-27-13-12-26(20-27)35(36)38(46)43-24-41(49-3)16-7-17-41/h4-6,8-13,21-22,26-27,29,35-36H,7,14-20,23-24H2,1-3H3,(H,43,46)(H,44,45)/t26-,27+,29?,35+,36-,40?/m1/s1.
What are the key properties of naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 698.83 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163396064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).