4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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

C41H40F3N7O4 — CID 176943608

About 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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 176943608) has the molecular formula C41H40F3N7O4 and a molecular weight of 751.81 g/mol. Its IUPAC name is 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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: 176943608
• Molecular Formula: C41H40F3N7O4
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.31
• IUPAC Name: 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H](C3CCC4)N5Cc3oc(=O)oc3C)c12
• InChI: InChI=1S/C41H40F3N7O4/c1-3-26-28(43)10-8-22-14-24(45)15-27(33(22)26)36-35(44)37-34-29(46-36)6-4-7-30-31-11-9-25(50(31)19-32-21(2)54-40(52)55-32)18-51(30)38(34)48-39(47-37)53-20-41-12-5-13-49(41)17-23(42)16-41/h1,8,10,14-15,23,25,30-31H,4-7,9,11-13,16-20,45H2,2H3/t23-,25-,30?,31+,41+/m1/s1
• InChIKey: LINGJCRYGAPWMZ-XBLHNVBRSA-N
• XLogP: 6.05
• TPSA: 126.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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 176943608) is 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H](C3CCC4)N5Cc3oc(=O)oc3C)c12.

What is the InChIKey of 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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 LINGJCRYGAPWMZ-XBLHNVBRSA-N. The full InChI is InChI=1S/C41H40F3N7O4/c1-3-26-28(43)10-8-22-14-24(45)15-27(33(22)26)36-35(44)37-34-29(46-36)6-4-7-30-31-11-9-25(50(31)19-32-21(2)54-40(52)55-32)18-51(30)38(34)48-39(47-37)53-20-41-12-5-13-49(41)17-23(42)16-41/h1,8,10,14-15,23,25,30-31H,4-7,9,11-13,16-20,45H2,2H3/t23-,25-,30?,31+,41+/m1/s1.

What are the key properties of 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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 751.81 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,7S)-14-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,13,17,19,21-pentazapentacyclo[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 176943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).