4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol

C39H43FN6O3 — CID 171727799

About 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol

4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 171727799) has the molecular formula C39H43FN6O3 and a molecular weight of 662.81 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 171727799
• Molecular Formula: C39H43FN6O3
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.34
• IUPAC Name: 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CCC[C@@H](N(C)C)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C39H43FN6O3/c1-4-23-7-5-8-24-15-27(47)16-28(33(23)24)29-17-32-34-36(35(29)40)42-38(43-37(34)46-18-25-10-11-30(41-25)31(46)20-48-32)49-22-39(12-13-39)21-45-14-6-9-26(19-45)44(2)3/h1,5,7-8,15-17,25-26,30-31,41,47H,6,9-14,18-22H2,2-3H3/t25-,26-,30+,31-/m1/s1
• InChIKey: UIVBVIIFCMUJMW-QKENHZOPSA-N
• XLogP: 5.16
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol (CID 171727799) is 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3cc4c5c(nc(OCC6(CN7CCC[C@@H](N(C)C)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is UIVBVIIFCMUJMW-QKENHZOPSA-N. The full InChI is InChI=1S/C39H43FN6O3/c1-4-23-7-5-8-24-15-27(47)16-28(33(23)24)29-17-32-34-36(35(29)40)42-38(43-37(34)46-18-25-10-11-30(41-25)31(46)20-48-32)49-22-39(12-13-39)21-45-14-6-9-26(19-45)44(2)3/h1,5,7-8,15-17,25-26,30-31,41,47H,6,9-14,18-22H2,2-3H3/t25-,26-,30+,31-/m1/s1.

What are the key properties of 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol?

4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 662.81 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S)-17-[[1-[[(3R)-3-(dimethylamino)piperidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 171727799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).