5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene

C29H31BrFN5O2 — CID 143239617

IUPAC5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
SMILESCOc1cc2ncnc3c2cc1OCCCN(c1ccccc1C)CCN(C)Cc1cc(F)c(Br)cc1N3
InChIInChI=1S/C29H31BrFN5O2/c1-19-7-4-5-8-26(19)36-9-6-12-38-28-14-21-25(16-27(28)37-3)32-18-33-29(21)34-24-15-22(30)23(31)13-20(24)17-35(2)10-11-36/h4-5,7-8,13-16,18H,6,9-12,17H2,1-3H3,(H,32,33,34)
InChIKeyXSXKFNBMJXYCIB-UHFFFAOYSA-N
MW580.50 g/mol
LogP6.31
Rot. Bonds2

About 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene

5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene (PubChem CID 143239617) has the molecular formula C29H31BrFN5O2 and a molecular weight of 580.50 g/mol. Its IUPAC name is 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene.

Molecular Properties

Compound Name5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
PubChem CID143239617
Molecular FormulaC29H31BrFN5O2
Molecular Weight580.50 g/mol
Exact Mass579.16
IUPAC Name5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
SMILESCOc1cc2ncnc3c2cc1OCCCN(c1ccccc1C)CCN(C)Cc1cc(F)c(Br)cc1N3
InChIInChI=1S/C29H31BrFN5O2/c1-19-7-4-5-8-26(19)36-9-6-12-38-28-14-21-25(16-27(28)37-3)32-18-33-29(21)34-24-15-22(30)23(31)13-20(24)17-35(2)10-11-36/h4-5,7-8,13-16,18H,6,9-12,17H2,1-3H3,(H,32,33,34)
InChIKeyXSXKFNBMJXYCIB-UHFFFAOYSA-N
XLogP6.31
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene with MolForge

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Related Compounds

5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 90393104
5-chloro-6-fluoro-21-methoxy-19-oxa-2,10,16,24,26-pentazapentacyclo[18.6.2.03,8.010,14.023,27]octacosa-1(26),3,5,7,20,22,24,27-octaen-14-ol
CID 11306007
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
6-fluoro-19-[3-[2-hydroxyethyl(methyl)amino]propoxy]-5,10,11-trimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaen-12-one
CID 143239597
19-butoxy-5-chloro-6-fluoro-10,11-dimethyl-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 143239629
5-chloro-19-methoxy-14-(2-morpholin-4-ylethyl)-17-oxa-2,14,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaene-10,13-dione
CID 158044489
tert-butyl 13-methyl-22-[(2-methylpropan-2-yl)oxycarbonyloxy]-5,7,20-trioxa-2,13,16,25,27-pentazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaene-16-carboxylate
CID 59176012
N-[4-bromo-24-fluoro-10-methoxy-12-(4-methylpiperazin-1-yl)-14,19-dioxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(23),3(26),4,6,9(25),10,12,20(24),21-nonaen-22-yl]-N-methylmethanesulfonamide
CID 170200961
9-bromo-21-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3,8,10,20,22,24,27-octaene
CID 59176080
(2S)-1-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 25054080

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene?
The IUPAC name of 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene (CID 143239617) is 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene.
What is the SMILES notation for 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene?
The canonical SMILES for 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene is COc1cc2ncnc3c2cc1OCCCN(c1ccccc1C)CCN(C)Cc1cc(F)c(Br)cc1N3.
What is the InChIKey of 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene?
The InChIKey is XSXKFNBMJXYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN5O2/c1-19-7-4-5-8-26(19)36-9-6-12-38-28-14-21-25(16-27(28)37-3)32-18-33-29(21)34-24-15-22(30)23(31)13-20(24)17-35(2)10-11-36/h4-5,7-8,13-16,18H,6,9-12,17H2,1-3H3,(H,32,33,34).
What are the key properties of 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene?
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene has a molecular weight of 580.50 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene is sourced from PubChem (CID 143239617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).