methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate

C30H30FNO2 — CID 134948883

IUPACmethyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate
SMILESCOC(=O)C1NC(c2ccc(F)cc2)C23C4=C(C)C(C)=C2C(C)=C(C)C2=C(C)C(C)=C(C=C4)C213
InChIInChI=1S/C30H30FNO2/c1-14-16(3)24-18(5)19(6)25-17(4)15(2)23-13-12-22(14)29(24)26(20-8-10-21(31)11-9-20)32-27(28(33)34-7)30(23,25)29/h8-13,26-27,32H,1-7H3
InChIKeyMJZVMNSSMWHZBZ-UHFFFAOYSA-N
MW455.57 g/mol
LogP6.20
Rot. Bonds2

About methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate

methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate (PubChem CID 134948883) has the molecular formula C30H30FNO2 and a molecular weight of 455.57 g/mol. Its IUPAC name is methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate
PubChem CID134948883
Molecular FormulaC30H30FNO2
Molecular Weight455.57 g/mol
Exact Mass455.23
IUPAC Namemethyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate
SMILESCOC(=O)C1NC(c2ccc(F)cc2)C23C4=C(C)C(C)=C2C(C)=C(C)C2=C(C)C(C)=C(C=C4)C213
InChIInChI=1S/C30H30FNO2/c1-14-16(3)24-18(5)19(6)25-17(4)15(2)23-13-12-22(14)29(24)26(20-8-10-21(31)11-9-20)32-27(28(33)34-7)30(23,25)29/h8-13,26-27,32H,1-7H3
InChIKeyMJZVMNSSMWHZBZ-UHFFFAOYSA-N
XLogP6.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate with MolForge

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Related Compounds

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CID 40819335
methyl (2S,4R,5R)-4-cyano-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 40819339
methyl (2S,4R,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44572224
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44572225
methyl (2S,4S,5R)-4-cyano-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 44573189
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44573190
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
(2S,5S)-Methyl 5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 86767615
methyl (2R,3R,5S)-4,4-dicyano-3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 135026602
methyl (1R,2S,4R,5S)-1-(4-fluorophenyl)-6-oxo-4-phenyl-3-azabicyclo[3.2.0]heptane-2-carboxylate
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Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate
CID 10910670

Frequently Asked Questions

What is the IUPAC name of methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate?
The IUPAC name of methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate (CID 134948883) is methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate.
What is the SMILES notation for methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate?
The canonical SMILES for methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate is COC(=O)C1NC(c2ccc(F)cc2)C23C4=C(C)C(C)=C2C(C)=C(C)C2=C(C)C(C)=C(C=C4)C213.
What is the InChIKey of methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate?
The InChIKey is MJZVMNSSMWHZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO2/c1-14-16(3)24-18(5)19(6)25-17(4)15(2)23-13-12-22(14)29(24)26(20-8-10-21(31)11-9-20)32-27(28(33)34-7)30(23,25)29/h8-13,26-27,32H,1-7H3.
What are the key properties of methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate?
methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate has a molecular weight of 455.57 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R,14R)-14-(4-fluorophenyl)-2,3,5,6,8,9-hexamethyl-13-azapentacyclo[8.5.2.04,15.07,11.011,15]heptadeca-1,3,5,7,9,16-hexaene-12-carboxylate is sourced from PubChem (CID 134948883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).