[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane

C49H63F2NO2Si — CID 159831713

IUPAC[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane
SMILESCC.CC.CC.CC.C[SiH2]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1
InChIInChI=1S/C41H39F2NO2Si.4C2H6/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3;4*1-2/h4-6,9-20,22-23,26H,7-8,21,24-25,47H2,1-3H3;4*1-2H3
InChIKeyNNNRPARSUPNXKJ-UHFFFAOYSA-N
MW764.13 g/mol
LogP13.24
Rot. Bonds6

About [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane

[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane (PubChem CID 159831713) has the molecular formula C49H63F2NO2Si and a molecular weight of 764.13 g/mol. Its IUPAC name is [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane.

Molecular Properties

Compound Name[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane
PubChem CID159831713
Molecular FormulaC49H63F2NO2Si
Molecular Weight764.13 g/mol
Exact Mass763.46
IUPAC Name[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane
SMILESCC.CC.CC.CC.C[SiH2]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1
InChIInChI=1S/C41H39F2NO2Si.4C2H6/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3;4*1-2/h4-6,9-20,22-23,26H,7-8,21,24-25,47H2,1-3H3;4*1-2H3
InChIKeyNNNRPARSUPNXKJ-UHFFFAOYSA-N
XLogP13.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.13
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane?
The IUPAC name of [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane (CID 159831713) is [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane.
What is the SMILES notation for [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane?
The canonical SMILES for [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane is CC.CC.CC.CC.C[SiH2]OCC1CCCN(c2ccc(C3(c4ccccc4)C=Cc4c5c(c6ccc(F)cc6c4O3)-c3ccc(F)cc3C5(C)C)cc2)C1.
What is the InChIKey of [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane?
The InChIKey is NNNRPARSUPNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2NO2Si.4C2H6/c1-40(2)36-23-30(43)14-18-33(36)37-32-17-13-29(42)22-35(32)39-34(38(37)40)19-20-41(46-39,27-9-5-4-6-10-27)28-11-15-31(16-12-28)44-21-7-8-26(24-44)25-45-47-3;4*1-2/h4-6,9-20,22-23,26H,7-8,21,24-25,47H2,1-3H3;4*1-2H3.
What are the key properties of [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane?
[1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane has a molecular weight of 764.13 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(10,18-difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)phenyl]piperidin-3-yl]methoxy-methylsilane;ethane is sourced from PubChem (CID 159831713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).