ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one

C36H43F2N7O3 — CID 166137175

IUPACethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
SMILESCC.CN1CC2CN(CCN2)c2nc(nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC1=O
InChIInChI=1S/C34H37F2N7O3.C2H6/c1-41-17-22-18-42(13-11-37-22)32-25-16-38-30(24-7-2-5-21-6-3-8-26(35)28(21)24)29(36)31(25)39-33(40-32)46-20-34-10-4-12-43(34)19-23(15-34)45-14-9-27(41)44;1-2/h2-3,5-8,16,22-23,37H,4,9-15,17-20H2,1H3;1-2H3
InChIKeyRTAIMZMSKVJVAN-UHFFFAOYSA-N
MW659.78 g/mol
LogP4.79
Rot. Bonds1

About ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one

ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one (PubChem CID 166137175) has the molecular formula C36H43F2N7O3 and a molecular weight of 659.78 g/mol. Its IUPAC name is ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one.

Molecular Properties

Compound Nameethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
PubChem CID166137175
Molecular FormulaC36H43F2N7O3
Molecular Weight659.78 g/mol
Exact Mass659.34
IUPAC Nameethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one
SMILESCC.CN1CC2CN(CCN2)c2nc(nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC1=O
InChIInChI=1S/C34H37F2N7O3.C2H6/c1-41-17-22-18-42(13-11-37-22)32-25-16-38-30(24-7-2-5-21-6-3-8-26(35)28(21)24)29(36)31(25)39-33(40-32)46-20-34-10-4-12-43(34)19-23(15-34)45-14-9-27(41)44;1-2/h2-3,5-8,16,22-23,37H,4,9-15,17-20H2,1H3;1-2H3
InChIKeyRTAIMZMSKVJVAN-UHFFFAOYSA-N
XLogP4.79
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one with MolForge

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Related Compounds

ethane;5-fluoro-4-(25-fluoro-8,12,21-trioxa-2,5,15,23,27,30-hexazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-26-yl)naphthalen-2-ol
CID 166137294
(4R,7S,14S,20S)-26-fluoro-27-(8-fluoro-3-hydroxynaphthalen-1-yl)-9-methyl-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
CID 166137124
17-(butylamino)-25-fluoro-24-(8-fluoro-3-hydroxynaphthalen-1-yl)-15-methyl-2,11-dioxa-8,15,19,23,27,28-hexazapentacyclo[18.7.1.14,10.04,8.021,26]nonacosa-1(27),20(28),21,23,25-pentaen-14-one
CID 166137080
5-ethyl-4-[(4S,7R,14R,20R)-26-fluoro-9,13,22-trioxa-2,16,24,28,31,33-hexazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-27-yl]naphthalen-2-ol
CID 166137250
(4R,7R,14S,20S)-27-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-26-fluoro-13,22-dioxa-2,9,16,24,28,31,33-heptazaheptacyclo[21.7.1.12,7.14,7.114,20.016,20.025,30]tetratriaconta-1(31),23,25,27,29-pentaen-10-one
CID 166137161
5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,5-diazocan-2-one
CID 164534704
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[3-(sulfamoylamino)piperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 175469840
(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
CID 164534587
tert-butyl (1R,5S)-3-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521546
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethenyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645561
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
5-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166095253

Frequently Asked Questions

What is the IUPAC name of ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The IUPAC name of ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one (CID 166137175) is ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one.
What is the SMILES notation for ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The canonical SMILES for ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one is CC.CN1CC2CN(CCN2)c2nc(nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)OCC23CCCN2CC(C3)OCCC1=O.
What is the InChIKey of ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
The InChIKey is RTAIMZMSKVJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N7O3.C2H6/c1-41-17-22-18-42(13-11-37-22)32-25-16-38-30(24-7-2-5-21-6-3-8-26(35)28(21)24)29(36)31(25)39-33(40-32)46-20-34-10-4-12-43(34)19-23(15-34)45-14-9-27(41)44;1-2/h2-3,5-8,16,22-23,37H,4,9-15,17-20H2,1H3;1-2H3.
What are the key properties of ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one?
ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one has a molecular weight of 659.78 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;25-fluoro-26-(8-fluoronaphthalen-1-yl)-8-methyl-12,21-dioxa-2,5,8,15,23,27,30-heptazahexacyclo[20.7.1.12,6.113,19.015,19.024,29]dotriaconta-1(30),22,24,26,28-pentaen-9-one is sourced from PubChem (CID 166137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).