methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate

C27H30FNO2 — CID 46945891

IUPACmethyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(F)cccc4c3[C@@H]12
InChIInChI=1S/C27H30FNO2/c1-15(2)16-10-11-19-18(14-16)23-21(17-8-6-9-20(28)22(17)29-23)24-26(19,3)12-7-13-27(24,4)25(30)31-5/h6,8-11,14-15,24,29H,7,12-13H2,1-5H3/t24-,26-,27-/m1/s1
InChIKeyYMBHVSPMMDFOKI-ZRJLEYOISA-N
MW419.54 g/mol
LogP6.82
Rot. Bonds2

About methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate

methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate (PubChem CID 46945891) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
PubChem CID46945891
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Namemethyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(F)cccc4c3[C@@H]12
InChIInChI=1S/C27H30FNO2/c1-15(2)16-10-11-19-18(14-16)23-21(17-8-6-9-20(28)22(17)29-23)24-26(19,3)12-7-13-27(24,4)25(30)31-5/h6,8-11,14-15,24,29H,7,12-13H2,1-5H3/t24-,26-,27-/m1/s1
InChIKeyYMBHVSPMMDFOKI-ZRJLEYOISA-N
XLogP6.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The IUPAC name of methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate (CID 46945891) is methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate.
What is the SMILES notation for methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The canonical SMILES for methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(F)cccc4c3[C@@H]12.
What is the InChIKey of methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
The InChIKey is YMBHVSPMMDFOKI-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H30FNO2/c1-15(2)16-10-11-19-18(14-16)23-21(17-8-6-9-20(28)22(17)29-23)24-26(19,3)12-7-13-27(24,4)25(30)31-5/h6,8-11,14-15,24,29H,7,12-13H2,1-5H3/t24-,26-,27-/m1/s1.
What are the key properties of methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate?
methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 6.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,12R,13S)-19-fluoro-8,12-dimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15(20),16,18-heptaene-12-carboxylate is sourced from PubChem (CID 46945891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).