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

C35H42FNO7 — CID 163395099

IUPACbenzyl (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
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@@H]1C(C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C35H42FNO7/c1-34(2,3)44-33(40)35(4)15-13-24(14-16-35)43-28-18-25(27(41-5)19-26(28)36)31(38)37-30-23-12-11-22(17-23)29(30)32(39)42-20-21-9-7-6-8-10-21/h6-12,18-19,22-24,29-30H,13-17,20H2,1-5H3,(H,37,38)/t22-,23+,24?,29?,30-,35?/m0/s1
InChIKeyQKXDHQCOSCSNHP-AYJXYMCXSA-N
MW607.72 g/mol
LogP6.17
Rot. Bonds9

About 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

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 (PubChem CID 163395099) has the molecular formula C35H42FNO7 and a molecular weight of 607.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID163395099
Molecular FormulaC35H42FNO7
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC Namebenzyl (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
SMILESCOc1cc(F)c(OC2CCC(C)(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@@H]1C(C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C35H42FNO7/c1-34(2,3)44-33(40)35(4)15-13-24(14-16-35)43-28-18-25(27(41-5)19-26(28)36)31(38)37-30-23-12-11-22(17-23)29(30)32(39)42-20-21-9-7-6-8-10-21/h6-12,18-19,22-24,29-30H,13-17,20H2,1-5H3,(H,37,38)/t22-,23+,24?,29?,30-,35?/m0/s1
InChIKeyQKXDHQCOSCSNHP-AYJXYMCXSA-N
XLogP6.17
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 163396143
tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 167110718
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
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
benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111122
benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
CID 163395228
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
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
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
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
(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395875
3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c(OC2CCC(C)(C(=O)OC(C)(C)C)CC2)cc1C(=O)N[C@@H]1C(C(=O)OCc2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is QKXDHQCOSCSNHP-AYJXYMCXSA-N. The full InChI is InChI=1S/C35H42FNO7/c1-34(2,3)44-33(40)35(4)15-13-24(14-16-35)43-28-18-25(27(41-5)19-26(28)36)31(38)37-30-23-12-11-22(17-23)29(30)32(39)42-20-21-9-7-6-8-10-21/h6-12,18-19,22-24,29-30H,13-17,20H2,1-5H3,(H,37,38)/t22-,23+,24?,29?,30-,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.72 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163395099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).