4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H44F2N6O2Si — CID 169314946

IUPAC4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[Si](C)(C)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C39H44F2N6O2Si/c1-4-26-28(40)8-6-23-18-25(48)19-27(32(23)26)35-34(41)36-33-30(43-35)10-11-31-29-9-7-24(42-29)20-47(31)37(33)45-38(44-36)49-22-39(12-13-39)21-46-14-5-16-50(2,3)17-15-46/h1,6,8,18-19,24,29,31,42,48H,5,7,9-17,20-22H2,2-3H3/t24-,29+,31-/m1/s1
InChIKeyTZTCEJNQRANBLJ-QGXKGNFASA-N
MW694.90 g/mol
LogP6.64
Rot. Bonds6

About 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169314946) has the molecular formula C39H44F2N6O2Si and a molecular weight of 694.90 g/mol. Its IUPAC name is 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID169314946
Molecular FormulaC39H44F2N6O2Si
Molecular Weight694.90 g/mol
Exact Mass694.33
IUPAC Name4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[Si](C)(C)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C39H44F2N6O2Si/c1-4-26-28(40)8-6-23-18-25(48)19-27(32(23)26)35-34(41)36-33-30(43-35)10-11-31-29-9-7-24(42-29)20-47(31)37(33)45-38(44-36)49-22-39(12-13-39)21-46-14-5-16-50(2,3)17-15-46/h1,6,8,18-19,24,29,31,42,48H,5,7,9-17,20-22H2,2-3H3/t24-,29+,31-/m1/s1
InChIKeyTZTCEJNQRANBLJ-QGXKGNFASA-N
XLogP6.64
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169314946) is 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[Si](C)(C)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.
What is the InChIKey of 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is TZTCEJNQRANBLJ-QGXKGNFASA-N. The full InChI is InChI=1S/C39H44F2N6O2Si/c1-4-26-28(40)8-6-23-18-25(48)19-27(32(23)26)35-34(41)36-33-30(43-35)10-11-31-29-9-7-24(42-29)20-47(31)37(33)45-38(44-36)49-22-39(12-13-39)21-46-14-5-16-50(2,3)17-15-46/h1,6,8,18-19,24,29,31,42,48H,5,7,9-17,20-22H2,2-3H3/t24-,29+,31-/m1/s1.
What are the key properties of 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 694.90 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7S,8R)-17-[[1-[(4,4-dimethyl-1,4-azasilepan-1-yl)methyl]cyclopropyl]methoxy]-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169314946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).