(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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

C38H39F3N6O — CID 169314951

IUPAC(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C38H39F3N6O/c1-3-25-27(40)11-9-22-6-4-7-26(30(22)25)34-32(41)35-31-33(43-34)21(2)8-13-29-28-12-10-23(42-28)19-46(29)36(31)45-37(44-35)48-20-38-15-5-17-47(38)24(18-39)14-16-38/h1,4,6-7,9,11,21,23-24,28-29,42H,5,8,10,12-20H2,2H3/t21-,23-,24+,28+,29-,38+/m1/s1
InChIKeyKBPNXEUSSOJIQH-COUYZSEWSA-N
MW652.77 g/mol
LogP6.66
Rot. Bonds5

About (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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 169314951) has the molecular formula C38H39F3N6O and a molecular weight of 652.77 g/mol. Its IUPAC name is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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 CID169314951
Molecular FormulaC38H39F3N6O
Molecular Weight652.77 g/mol
Exact Mass652.31
IUPAC Name(4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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@@]67CCCN6[C@H](CF)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC[C@H]4C)c12
InChIInChI=1S/C38H39F3N6O/c1-3-25-27(40)11-9-22-6-4-7-26(30(22)25)34-32(41)35-31-33(43-34)21(2)8-13-29-28-12-10-23(42-28)19-46(29)36(31)45-37(44-35)48-20-38-15-5-17-47(38)24(18-39)14-16-38/h1,4,6-7,9,11,21,23-24,28-29,42H,5,8,10,12-20H2,2H3/t21-,23-,24+,28+,29-,38+/m1/s1
InChIKeyKBPNXEUSSOJIQH-COUYZSEWSA-N
XLogP6.66
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.66
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-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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 169314951) is (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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@@]67CCCN6[C@H](CF)CC7)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-[[(3S,8S)-3-(fluoromethyl)-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 KBPNXEUSSOJIQH-COUYZSEWSA-N. The full InChI is InChI=1S/C38H39F3N6O/c1-3-25-27(40)11-9-22-6-4-7-26(30(22)25)34-32(41)35-31-33(43-34)21(2)8-13-29-28-12-10-23(42-28)19-46(29)36(31)45-37(44-35)48-20-38-15-5-17-47(38)24(18-39)14-16-38/h1,4,6-7,9,11,21,23-24,28-29,42H,5,8,10,12-20H2,2H3/t21-,23-,24+,28+,29-,38+/m1/s1.
What are the key properties of (4R,7S,8R,11R)-14-(8-ethynyl-7-fluoronaphthalen-1-yl)-15-fluoro-18-[[(3S,8S)-3-(fluoromethyl)-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-[[(3S,8S)-3-(fluoromethyl)-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 652.77 g/mol, XLogP of 6.66, 5 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-[[(3S,8S)-3-(fluoromethyl)-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 169314951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).