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

C23H25ClFN5O3 — CID 11306007

IUPAC5-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
SMILESCOc1cc2ncnc3c2cc1OCCNCC1(O)CCCN1Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C23H25ClFN5O3/c1-32-20-10-19-15-8-21(20)33-6-4-26-12-23(31)3-2-5-30(23)11-14-7-17(25)16(24)9-18(14)29-22(15)28-13-27-19/h7-10,13,26,31H,2-6,11-12H2,1H3,(H,27,28,29)
InChIKeyBOFJHFLXDCNUTB-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.44
Rot. Bonds1

About 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

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 (PubChem CID 11306007) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID11306007
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name5-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
SMILESCOc1cc2ncnc3c2cc1OCCNCC1(O)CCCN1Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C23H25ClFN5O3/c1-32-20-10-19-15-8-21(20)33-6-4-26-12-23(31)3-2-5-30(23)11-14-7-17(25)16(24)9-18(14)29-22(15)28-13-27-19/h7-10,13,26,31H,2-6,11-12H2,1H3,(H,27,28,29)
InChIKeyBOFJHFLXDCNUTB-UHFFFAOYSA-N
XLogP3.44
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(11S)-5-chloro-6-fluoro-10,11-dimethyl-19-(3-piperazin-1-ylpropoxy)-17-oxa-2,10,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 161290222
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
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-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
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
5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one
CID 66717994
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
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
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
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
(12R)-5-chloro-20-(2-(18F)fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101156
(12S)-5-chloro-20-(2-fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc3c2cc1OCCNCC1(O)CCCN1Cc1cc(F)c(Cl)cc1N3.
What is the InChIKey of 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?
The InChIKey is BOFJHFLXDCNUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-32-20-10-19-15-8-21(20)33-6-4-26-12-23(31)3-2-5-30(23)11-14-7-17(25)16(24)9-18(14)29-22(15)28-13-27-19/h7-10,13,26,31H,2-6,11-12H2,1H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 473.94 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11306007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).