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

C26H31ClFN5O3 — CID 143239629

IUPAC19-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
SMILESCCCCOc1cc2ncnc3c2cc1OCCCNC(=O)C(C)N(C)Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C26H31ClFN5O3/c1-4-5-8-35-24-13-22-18-11-23(24)36-9-6-7-29-26(34)16(2)33(3)14-17-10-20(28)19(27)12-21(17)32-25(18)31-15-30-22/h10-13,15-16H,4-9,14H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyBDSXNIDEQRLYOR-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.06
Rot. Bonds4

About 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

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 (PubChem CID 143239629) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-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
PubChem CID143239629
Molecular FormulaC26H31ClFN5O3
Molecular Weight516.02 g/mol
Exact Mass515.21
IUPAC Name19-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
SMILESCCCCOc1cc2ncnc3c2cc1OCCCNC(=O)C(C)N(C)Cc1cc(F)c(Cl)cc1N3
InChIInChI=1S/C26H31ClFN5O3/c1-4-5-8-35-24-13-22-18-11-23(24)36-9-6-7-29-26(34)16(2)33(3)14-17-10-20(28)19(27)12-21(17)32-25(18)31-15-30-22/h10-13,15-16H,4-9,14H2,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyBDSXNIDEQRLYOR-UHFFFAOYSA-N
XLogP5.06
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
(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
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
(14S)-13,14-dimethyl-22-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176031
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-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
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
(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176047
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cc2ncnc3c2cc1OCCCNC(=O)C(C)N(C)Cc1cc(F)c(Cl)cc1N3.
What is the InChIKey of 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?
The InChIKey is BDSXNIDEQRLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-4-5-8-35-24-13-22-18-11-23(24)36-9-6-7-29-26(34)16(2)33(3)14-17-10-20(28)19(27)12-21(17)32-25(18)31-15-30-22/h10-13,15-16H,4-9,14H2,1-3H3,(H,29,34)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 516.02 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143239629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).