17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

C37H42F2N6O — CID 169254844

IUPAC17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
SMILESCc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC8(CC7)CC8)CC6)nc5c3F)N3CCNCC3CCC4)c12
InChIInChI=1S/C37H42F2N6O/c1-23-27(38)9-8-24-4-2-6-26(29(23)24)32-31(39)33-30-28(41-32)7-3-5-25-20-40-16-19-45(25)34(30)43-35(42-33)46-22-37(12-13-37)21-44-17-14-36(10-11-36)15-18-44/h2,4,6,8-9,25,40H,3,5,7,10-22H2,1H3
InChIKeyBKEXQZBQNQQXIF-UHFFFAOYSA-N
MW624.78 g/mol
LogP6.58
Rot. Bonds6

About 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene

17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (PubChem CID 169254844) has the molecular formula C37H42F2N6O and a molecular weight of 624.78 g/mol. Its IUPAC name is 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.

Molecular Properties

Compound Name17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
PubChem CID169254844
Molecular FormulaC37H42F2N6O
Molecular Weight624.78 g/mol
Exact Mass624.34
IUPAC Name17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
SMILESCc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC8(CC7)CC8)CC6)nc5c3F)N3CCNCC3CCC4)c12
InChIInChI=1S/C37H42F2N6O/c1-23-27(38)9-8-24-4-2-6-26(29(23)24)32-31(39)33-30-28(41-32)7-3-5-25-20-40-16-19-45(25)34(30)43-35(42-33)46-22-37(12-13-37)21-44-17-14-36(10-11-36)15-18-44/h2,4,6,8-9,25,40H,3,5,7,10-22H2,1H3
InChIKeyBKEXQZBQNQQXIF-UHFFFAOYSA-N
XLogP6.58
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene with MolForge

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Related Compounds

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169254890
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;methanol
CID 169255262
2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane
CID 169255157
(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169254746
ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 169255129
16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255087
(6S,7S,8R)-6-ethyl-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-(7-fluoro-8-methylnaphthalen-1-yl)-8-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene
CID 169255332
6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol
CID 170380943
1-[[1-[[(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-16-yl]oxymethyl]cyclopropyl]methyl]-4,4-dimethyl-1,4-azasilepane
CID 169255672
4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 174148378
(4R,7S,8R)-14-fluoro-13-[7-fluoro-8-(trifluoromethoxy)naphthalen-1-yl]-17-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169315562
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 169255960

Frequently Asked Questions

What is the IUPAC name of 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The IUPAC name of 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene (CID 169254844) is 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene.
What is the SMILES notation for 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The canonical SMILES for 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC6(CN7CCC8(CC7)CC8)CC6)nc5c3F)N3CCNCC3CCC4)c12.
What is the InChIKey of 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
The InChIKey is BKEXQZBQNQQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N6O/c1-23-27(38)9-8-24-4-2-6-26(29(23)24)32-31(39)33-30-28(41-32)7-3-5-25-20-40-16-19-45(25)34(30)43-35(42-33)46-22-37(12-13-37)21-44-17-14-36(10-11-36)15-18-44/h2,4,6,8-9,25,40H,3,5,7,10-22H2,1H3.
What are the key properties of 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene?
17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene has a molecular weight of 624.78 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaene is sourced from PubChem (CID 169254844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).