(4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid

C41H47F2N5O5Si — CID 171853628

About (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid

(4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid (PubChem CID 171853628) has the molecular formula C41H47F2N5O5Si and a molecular weight of 755.94 g/mol. Its IUPAC name is (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid
• PubChem CID: 171853628
• Molecular Formula: C41H47F2N5O5Si
• Molecular Weight: 755.94 g/mol
• Exact Mass: 755.33
• IUPAC Name: (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C(=O)O)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C41H47F2N5O5Si/c1-21(2)54(22(3)4,23(5)6)18-17-26-28(42)15-13-24-11-10-12-27(31(24)26)34-33(43)35-32-37(46-36(44-35)39(49)50)47-19-25-14-16-29(30(47)20-52-38(32)45-34)48(25)40(51)53-41(7,8)9/h10-13,15,21-23,25,29-30H,14,16,19-20H2,1-9H3,(H,49,50)/t25-,29+,30+/m0/s1
• InChIKey: OPCZQBVUTQLRSR-AWJLRTIGSA-N
• XLogP: 8.74
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.94
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid?

The IUPAC name of (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid (CID 171853628) is (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid.

What is the SMILES notation for (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid?

The canonical SMILES for (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C(=O)O)nc5c3F)N3C[C@@H]5CC[C@H]([C@H]3CO4)N5C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid?

The InChIKey is OPCZQBVUTQLRSR-AWJLRTIGSA-N. The full InChI is InChI=1S/C41H47F2N5O5Si/c1-21(2)54(22(3)4,23(5)6)18-17-26-28(42)15-13-24-11-10-12-27(31(24)26)34-33(43)35-32-37(46-36(44-35)39(49)50)47-19-25-14-16-29(30(47)20-52-38(32)45-34)48(25)40(51)53-41(7,8)9/h10-13,15,21-23,25,29-30H,14,16,19-20H2,1-9H3,(H,49,50)/t25-,29+,30+/m0/s1.

What are the key properties of (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid?

(4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid has a molecular weight of 755.94 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S)-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-20-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-17-carboxylic acid is sourced from PubChem (CID 171853628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).