(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene

C37H37F3N6O — CID 169315607

IUPAC(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCCC4)c12
InChIInChI=1S/C37H37F3N6O/c1-2-24-26(39)13-11-21-7-5-8-25(30(21)24)33-32(40)34-31-28(42-33)9-3-4-10-29-27-14-12-23(41-27)19-46(29)35(31)44-36(43-34)47-20-37-15-6-16-45(37)18-22(38)17-37/h1,5,7-8,11,13,22-23,27,29,41H,3-4,6,9-10,12,14-20H2/t22-,23-,27+,29-,37+/m1/s1
InChIKeyXADFAUBVLPLBQU-BKRAVCRKSA-N
MW638.74 g/mol
LogP6.10
Rot. Bonds4

About (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene

(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene (PubChem CID 169315607) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene.

Molecular Properties

Compound Name(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene
PubChem CID169315607
Molecular FormulaC37H37F3N6O
Molecular Weight638.74 g/mol
Exact Mass638.30
IUPAC Name(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCCC4)c12
InChIInChI=1S/C37H37F3N6O/c1-2-24-26(39)13-11-21-7-5-8-25(30(21)24)33-32(40)34-31-28(42-33)9-3-4-10-29-27-14-12-23(41-27)19-46(29)35(31)44-36(43-34)47-20-37-15-6-16-45(37)18-22(38)17-37/h1,5,7-8,11,13,22-23,27,29,41H,3-4,6,9-10,12,14-20H2/t22-,23-,27+,29-,37+/m1/s1
InChIKeyXADFAUBVLPLBQU-BKRAVCRKSA-N
XLogP6.10
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 ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene?
The IUPAC name of (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene (CID 169315607) is (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene.
What is the SMILES notation for (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene?
The canonical SMILES for (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-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]3CCCC4)c12.
What is the InChIKey of (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene?
The InChIKey is XADFAUBVLPLBQU-BKRAVCRKSA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-2-24-26(39)13-11-21-7-5-8-25(30(21)24)33-32(40)34-31-28(42-33)9-3-4-10-29-27-14-12-23(41-27)19-46(29)35(31)44-36(43-34)47-20-37-15-6-16-45(37)18-22(38)17-37/h1,5,7-8,11,13,22-23,27,29,41H,3-4,6,9-10,12,14-20H2/t22-,23-,27+,29-,37+/m1/s1.
What are the key properties of (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene?
(4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene has a molecular weight of 638.74 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R)-15-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene is sourced from PubChem (CID 169315607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).