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

C42H49FN2O5 — CID 163395117

IUPACnaphthalen-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
SMILESCOc1cc(F)c(C=C2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C42H49FN2O5/c1-41(16-7-17-41)25-44-39(47)36-28-12-13-29(21-28)37(36)45-38(46)33-22-31(34(43)23-35(33)49-3)20-26-14-18-42(2,19-15-26)40(48)50-24-30-10-6-9-27-8-4-5-11-32(27)30/h4-6,8-11,20,22-23,28-29,36-37H,7,12-19,21,24-25H2,1-3H3,(H,44,47)(H,45,46)/b26-20-/t28-,29+,36+,37-,42?/m1/s1
InChIKeyHJLLZFMLCYYPJX-CQZMONIDSA-N
MW680.86 g/mol
LogP8.15
Rot. Bonds10

About 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

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 (PubChem CID 163395117) has the molecular formula C42H49FN2O5 and a molecular weight of 680.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID163395117
Molecular FormulaC42H49FN2O5
Molecular Weight680.86 g/mol
Exact Mass680.36
IUPAC Namenaphthalen-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
SMILESCOc1cc(F)c(C=C2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C42H49FN2O5/c1-41(16-7-17-41)25-44-39(47)36-28-12-13-29(21-28)37(36)45-38(46)33-22-31(34(43)23-35(33)49-3)20-26-14-18-42(2,19-15-26)40(48)50-24-30-10-6-9-27-8-4-5-11-32(27)30/h4-6,8-11,20,22-23,28-29,36-37H,7,12-19,21,24-25H2,1-3H3,(H,44,47)(H,45,46)/b26-20-/t28-,29+,36+,37-,42?/m1/s1
InChIKeyHJLLZFMLCYYPJX-CQZMONIDSA-N
XLogP8.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.86
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-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
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110480
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 176870614
(1R,2S,3R,4S)-3-[[4-ethyl-2-methoxy-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782732
3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
CID 167398709
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(C=C2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1.
What is the InChIKey of 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?
The InChIKey is HJLLZFMLCYYPJX-CQZMONIDSA-N. The full InChI is InChI=1S/C42H49FN2O5/c1-41(16-7-17-41)25-44-39(47)36-28-12-13-29(21-28)37(36)45-38(46)33-22-31(34(43)23-35(33)49-3)20-26-14-18-42(2,19-15-26)40(48)50-24-30-10-6-9-27-8-4-5-11-32(27)30/h4-6,8-11,20,22-23,28-29,36-37H,7,12-19,21,24-25H2,1-3H3,(H,44,47)(H,45,46)/b26-20-/t28-,29+,36+,37-,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 680.86 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163395117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).