4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one

C43H43F3N6O4 — CID 176734723

IUPAC4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)C3C[C@H]5CC[C@@H]([C@H]3CCC4)N5Cc3oc(=O)oc3CC)c12
InChIInChI=1S/C43H43F3N6O4/c1-3-26-30(45)11-9-22-15-24(47)16-29(35(22)26)39-37(46)40-36-31(48-39)8-5-7-27-28(17-25-10-12-32(27)52(25)20-34-33(4-2)55-42(53)56-34)38(36)49-41(50-40)54-21-43-13-6-14-51(43)19-23(44)18-43/h1,9,11,15-16,23,25,27-28,32H,4-8,10,12-14,17-21,47H2,2H3/t23-,25-,27+,28?,32+,43+/m1/s1
InChIKeyUWWVQFBEAZNOML-BMFLQDIQSA-N
MW764.85 g/mol
LogP7.22
Rot. Bonds7

About 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one

4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one (PubChem CID 176734723) has the molecular formula C43H43F3N6O4 and a molecular weight of 764.85 g/mol. Its IUPAC name is 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one
PubChem CID176734723
Molecular FormulaC43H43F3N6O4
Molecular Weight764.85 g/mol
Exact Mass764.33
IUPAC Name4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)C3C[C@H]5CC[C@@H]([C@H]3CCC4)N5Cc3oc(=O)oc3CC)c12
InChIInChI=1S/C43H43F3N6O4/c1-3-26-30(45)11-9-22-15-24(47)16-29(35(22)26)39-37(46)40-36-31(48-39)8-5-7-27-28(17-25-10-12-32(27)52(25)20-34-33(4-2)55-42(53)56-34)38(36)49-41(50-40)54-21-43-13-6-14-51(43)19-23(44)18-43/h1,9,11,15-16,23,25,27-28,32H,4-8,10,12-14,17-21,47H2,2H3/t23-,25-,27+,28?,32+,43+/m1/s1
InChIKeyUWWVQFBEAZNOML-BMFLQDIQSA-N
XLogP7.22
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.85
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[3-[7-(3-amino-8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 170583509
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 170362498
tert-butyl (4R,7S,8S,9S)-13-[3-[(5-tert-butyl-2-oxo-1,3-dioxol-4-yl)methoxy]-8-ethynyl-7-fluoronaphthalen-1-yl]-14-fluoro-17-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176734720
ethane;4-[[13-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-propyl-1,3-dioxol-2-one
CID 176943596
4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 176728323
4-[[(4R,7S,8S)-4-ethyl-12-[8-ethynyl-7-fluoro-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]naphthalen-1-yl]-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-5-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 176943432
12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-8-ol
CID 172597734
4-[[(1R,2R)-8-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-7,9-difluoro-12-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,13,15,18-tetrazapentacyclo[15.2.2.16,10.02,15.014,22]docosa-6(22),7,9,11,13-pentaen-18-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 176734733
ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one
CID 176943593
(4R,7S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 174147952
ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
CID 176660988

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one?
The IUPAC name of 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one (CID 176734723) is 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one?
The canonical SMILES for 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)C3C[C@H]5CC[C@@H]([C@H]3CCC4)N5Cc3oc(=O)oc3CC)c12.
What is the InChIKey of 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one?
The InChIKey is UWWVQFBEAZNOML-BMFLQDIQSA-N. The full InChI is InChI=1S/C43H43F3N6O4/c1-3-26-30(45)11-9-22-15-24(47)16-29(35(22)26)39-37(46)40-36-31(48-39)8-5-7-27-28(17-25-10-12-32(27)52(25)20-34-33(4-2)55-42(53)56-34)38(36)49-41(50-40)54-21-43-13-6-14-51(43)19-23(44)18-43/h1,9,11,15-16,23,25,27-28,32H,4-8,10,12-14,17-21,47H2,2H3/t23-,25-,27+,28?,32+,43+/m1/s1.
What are the key properties of 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one?
4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one has a molecular weight of 764.85 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,7S,8S)-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]-13,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-21-yl]methyl]-5-ethyl-1,3-dioxol-2-one is sourced from PubChem (CID 176734723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).