tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate

C30H32FIN2O3 — CID 166558949

IUPACtert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=Ic3c(OCc4ccccc4)cccc3N2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FIN2O3/c1-30(2,3)37-29(35)33-18-16-22(17-19-33)28-32-27-25(34(28)24-14-12-23(31)13-15-24)10-7-11-26(27)36-20-21-8-5-4-6-9-21/h4-15,22H,16-20H2,1-3H3
InChIKeyMQRYPYAWJRNFBB-UHFFFAOYSA-N
MW614.50 g/mol
LogP7.47
Rot. Bonds5

About tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate

tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate (PubChem CID 166558949) has the molecular formula C30H32FIN2O3 and a molecular weight of 614.50 g/mol. Its IUPAC name is tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
PubChem CID166558949
Molecular FormulaC30H32FIN2O3
Molecular Weight614.50 g/mol
Exact Mass614.14
IUPAC Nametert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2=Ic3c(OCc4ccccc4)cccc3N2c2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FIN2O3/c1-30(2,3)37-29(35)33-18-16-22(17-19-33)28-32-27-25(34(28)24-14-12-23(31)13-15-24)10-7-11-26(27)36-20-21-8-5-4-6-9-21/h4-15,22H,16-20H2,1-3H3
InChIKeyMQRYPYAWJRNFBB-UHFFFAOYSA-N
XLogP7.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.50
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate (CID 166558949) is tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2=Ic3c(OCc4ccccc4)cccc3N2c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate?
The InChIKey is MQRYPYAWJRNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FIN2O3/c1-30(2,3)37-29(35)33-18-16-22(17-19-33)28-32-27-25(34(28)24-14-12-23(31)13-15-24)10-7-11-26(27)36-20-21-8-5-4-6-9-21/h4-15,22H,16-20H2,1-3H3.
What are the key properties of tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate has a molecular weight of 614.50 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[9-(4-fluorophenyl)-5-phenylmethoxy-7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166558949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).