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

C35H42F2N6O4 — CID 166137294

IUPACethane;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
SMILESCC.Oc1cc(-c2ncc3c4nc(nc3c2F)OCC23CCCN2CC(C3)OCCCOCC2CN4CCN2)c2c(F)cccc2c1
InChIInChI=1S/C33H36F2N6O4.C2H6/c34-26-5-1-4-20-12-22(42)13-24(27(20)26)29-28(35)30-25(15-37-29)31-39-32(38-30)45-19-33-6-2-8-41(33)17-23(14-33)44-11-3-10-43-18-21-16-40(31)9-7-36-21;1-2/h1,4-5,12-13,15,21,23,36,42H,2-3,6-11,14,16-19H2;1-2H3
InChIKeyDTBMANIFYFNNCH-UHFFFAOYSA-N
MW648.76 g/mol
LogP5.06
Rot. Bonds1

About 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

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 (PubChem CID 166137294) has the molecular formula C35H42F2N6O4 and a molecular weight of 648.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID166137294
Molecular FormulaC35H42F2N6O4
Molecular Weight648.76 g/mol
Exact Mass648.32
IUPAC Nameethane;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
SMILESCC.Oc1cc(-c2ncc3c4nc(nc3c2F)OCC23CCCN2CC(C3)OCCCOCC2CN4CCN2)c2c(F)cccc2c1
InChIInChI=1S/C33H36F2N6O4.C2H6/c34-26-5-1-4-20-12-22(42)13-24(27(20)26)29-28(35)30-25(15-37-29)31-39-32(38-30)45-19-33-6-2-8-41(33)17-23(14-33)44-11-3-10-43-18-21-16-40(31)9-7-36-21;1-2/h1,4-5,12-13,15,21,23,36,42H,2-3,6-11,14,16-19H2;1-2H3
InChIKeyDTBMANIFYFNNCH-UHFFFAOYSA-N
XLogP5.06
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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,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
(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-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
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167610470
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
23-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-24-fluoro-5-methyl-12-oxa-2,5,8,15,18,22,26,27-octazapentacyclo[17.7.1.12,6.114,18.020,25]nonacosa-1(26),19(27),20,22,24-pentaen-9-one
CID 166137089
4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166115883
4-[4-[3-(difluoromethoxymethyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol;ethane
CID 169184112
4-[4-(4,7-diazaspiro[2.5]octan-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 176855072

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Oc1cc(-c2ncc3c4nc(nc3c2F)OCC23CCCN2CC(C3)OCCCOCC2CN4CCN2)c2c(F)cccc2c1.
What is the InChIKey of 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?
The InChIKey is DTBMANIFYFNNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N6O4.C2H6/c34-26-5-1-4-20-12-22(42)13-24(27(20)26)29-28(35)30-25(15-37-29)31-39-32(38-30)45-19-33-6-2-8-41(33)17-23(14-33)44-11-3-10-43-18-21-16-40(31)9-7-36-21;1-2/h1,4-5,12-13,15,21,23,36,42H,2-3,6-11,14,16-19H2;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 648.76 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166137294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).