(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

C37H37F3N6O — CID 169315304

IUPAC(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C37H37F3N6O/c1-3-24-26(39)11-9-21-6-4-7-25(29(21)24)33-31(40)34-30-32(42-33)20(2)8-13-28-27-12-10-23(41-27)18-46(28)35(30)44-36(43-34)47-19-37-14-5-15-45(37)17-22(38)16-37/h1,4,6-7,9,11,20,22-23,27-28,41H,5,8,10,12-19H2,2H3/t20-,22-,23-,27+,28-,37+/m1/s1
InChIKeyOVMNBXCBWZJHTB-NPKSJWCTSA-N
MW638.74 g/mol
LogP6.27
Rot. Bonds4

About (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene

(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (PubChem CID 169315304) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.

Molecular Properties

Compound Name(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
PubChem CID169315304
Molecular FormulaC37H37F3N6O
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Name(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C37H37F3N6O/c1-3-24-26(39)11-9-21-6-4-7-25(29(21)24)33-31(40)34-30-32(42-33)20(2)8-13-28-27-12-10-23(41-27)18-46(28)35(30)44-36(43-34)47-19-37-14-5-15-45(37)17-22(38)16-37/h1,4,6-7,9,11,20,22-23,27-28,41H,5,8,10,12-19H2,2H3/t20-,22-,23-,27+,28-,37+/m1/s1
InChIKeyOVMNBXCBWZJHTB-NPKSJWCTSA-N
XLogP6.27
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The IUPAC name of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene (CID 169315304) is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene.
What is the SMILES notation for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The canonical SMILES for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12.
What is the InChIKey of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
The InChIKey is OVMNBXCBWZJHTB-NPKSJWCTSA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-3-24-26(39)11-9-21-6-4-7-25(29(21)24)33-31(40)34-30-32(42-33)20(2)8-13-28-27-12-10-23(41-27)18-46(28)35(30)44-36(43-34)47-19-37-14-5-15-45(37)17-22(38)16-37/h1,4,6-7,9,11,20,22-23,27-28,41H,5,8,10,12-19H2,2H3/t20-,22-,23-,27+,28-,37+/m1/s1.
What are the key properties of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene?
(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene has a molecular weight of 638.74 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene is sourced from PubChem (CID 169315304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).