4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one

C43H42F5N5O5 — CID 177096008

About 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one

4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 177096008) has the molecular formula C43H42F5N5O5 and a molecular weight of 803.83 g/mol. Its IUPAC name is 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 177096008
• Molecular Formula: C43H42F5N5O5
• Molecular Weight: 803.83 g/mol
• Exact Mass: 803.31
• IUPAC Name: 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CCC4)N5Cc3oc(=O)oc3C)c12
• InChI: InChI=1S/C43H42F5N5O5/c1-5-25-29(44)11-9-22-15-24(54)16-27(33(22)25)34-36(45)26-7-6-8-30-31-12-10-23(52(31)18-32-21(2)57-42(55)58-32)17-53(30)40-35(26)38(37(34)46)49-41(50-40)56-20-43(3)19-51(4)14-13-28(43)39(47)48/h1,9,11,15-16,23,28,30-31,39,54H,6-8,10,12-14,17-20H2,2-4H3/t23-,28-,30-,31+,43+/m1/s1
• InChIKey: XMQMCIPIQIPUAF-LYDIVGBZSA-N
• XLogP: 7.57
• TPSA: 108.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The IUPAC name of 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 177096008) is 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one.

What is the SMILES notation for 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The canonical SMILES for 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4c5c(nc(OC[C@]6(C)CN(C)CC[C@@H]6C(F)F)nc5c3F)N3C[C@H]5CC[C@@H]([C@H]3CCC4)N5Cc3oc(=O)oc3C)c12.

What is the InChIKey of 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one?

The InChIKey is XMQMCIPIQIPUAF-LYDIVGBZSA-N. The full InChI is InChI=1S/C43H42F5N5O5/c1-5-25-29(44)11-9-22-15-24(54)16-27(33(22)25)34-36(45)26-7-6-8-30-31-12-10-23(52(31)18-32-21(2)57-42(55)58-32)17-53(30)40-35(26)38(37(34)46)49-41(50-40)56-20-43(3)19-51(4)14-13-28(43)39(47)48/h1,9,11,15-16,23,28,30-31,39,54H,6-8,10,12-14,17-20H2,2-4H3/t23-,28-,30-,31+,43+/m1/s1.

What are the key properties of 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one?

4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 803.83 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,7S,8R)-18-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-14-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13,15-difluoro-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 177096008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).