(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide

C41H51F2N7O2Si — CID 171853631

About (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide

(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide (PubChem CID 171853631) has the molecular formula C41H51F2N7O2Si and a molecular weight of 739.99 g/mol. Its IUPAC name is (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide
• PubChem CID: 171853631
• Molecular Formula: C41H51F2N7O2Si
• Molecular Weight: 739.99 g/mol
• Exact Mass: 739.38
• IUPAC Name: (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C(=O)N[C@H](C)CN(C)C)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@H]3CO4)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C41H51F2N7O2Si/c1-22(2)53(23(3)4,24(5)6)18-17-28-30(42)15-13-26-11-10-12-29(33(26)28)36-35(43)37-34-39(48-38(46-37)40(51)44-25(7)19-49(8)9)50-20-27-14-16-31(45-27)32(50)21-52-41(34)47-36/h10-13,15,22-25,27,31-32,45H,14,16,19-21H2,1-9H3,(H,44,51)/t25-,27+,31-,32-/m1/s1
• InChIKey: MLTATJIETMPPDD-OOUUMRBNSA-N
• XLogP: 7.07
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.99
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
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)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide?

The IUPAC name of (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide (CID 171853631) is (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide.

What is the SMILES notation for (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide?

The canonical SMILES for (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide is CC(C)[Si](C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(C(=O)N[C@H](C)CN(C)C)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@H]3CO4)c12)(C(C)C)C(C)C.

What is the InChIKey of (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide?

The InChIKey is MLTATJIETMPPDD-OOUUMRBNSA-N. The full InChI is InChI=1S/C41H51F2N7O2Si/c1-22(2)53(23(3)4,24(5)6)18-17-28-30(42)15-13-26-11-10-12-29(33(26)28)36-35(43)37-34-39(48-38(46-37)40(51)44-25(7)19-49(8)9)50-20-27-14-16-31(45-27)32(50)21-52-41(34)47-36/h10-13,15,22-25,27,31-32,45H,14,16,19-21H2,1-9H3,(H,44,51)/t25-,27+,31-,32-/m1/s1.

What are the key properties of (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide?

(4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide has a molecular weight of 739.99 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S)-N-[(2R)-1-(dimethylamino)propan-2-yl]-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-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-carboxamide is sourced from PubChem (CID 171853631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).