5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile

C25H26ClN5O3 — CID 68555719

IUPAC5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
SMILESCOc1cc2ncc(C#N)c3c2cc1OCCCNCCNC(=O)CCc1ccc(Cl)cc1N3
InChIInChI=1S/C25H26ClN5O3/c1-33-22-13-21-19-12-23(22)34-10-2-7-28-8-9-29-24(32)6-4-16-3-5-18(26)11-20(16)31-25(19)17(14-27)15-30-21/h3,5,11-13,15,28,31H,2,4,6-10H2,1H3,(H,29,32)
InChIKeyLJVOYOWGZXFTJX-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.93
Rot. Bonds1

About 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile

5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile (PubChem CID 68555719) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile.

Molecular Properties

Compound Name5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
PubChem CID68555719
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
SMILESCOc1cc2ncc(C#N)c3c2cc1OCCCNCCNC(=O)CCc1ccc(Cl)cc1N3
InChIInChI=1S/C25H26ClN5O3/c1-33-22-13-21-19-12-23(22)34-10-2-7-28-8-9-29-24(32)6-4-16-3-5-18(26)11-20(16)31-25(19)17(14-27)15-30-21/h3,5,11-13,15,28,31H,2,4,6-10H2,1H3,(H,29,32)
InChIKeyLJVOYOWGZXFTJX-UHFFFAOYSA-N
XLogP3.93
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile with MolForge

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Related Compounds

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CID 159639611
(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
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
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(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile
CID 70965542
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
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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
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CID 11245327
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
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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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile?
The IUPAC name of 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile (CID 68555719) is 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile.
What is the SMILES notation for 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile?
The canonical SMILES for 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile is COc1cc2ncc(C#N)c3c2cc1OCCCNCCNC(=O)CCc1ccc(Cl)cc1N3.
What is the InChIKey of 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile?
The InChIKey is LJVOYOWGZXFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-33-22-13-21-19-12-23(22)34-10-2-7-28-8-9-29-24(32)6-4-16-3-5-18(26)11-20(16)31-25(19)17(14-27)15-30-21/h3,5,11-13,15,28,31H,2,4,6-10H2,1H3,(H,29,32).
What are the key properties of 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile?
5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile has a molecular weight of 479.97 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile is sourced from PubChem (CID 68555719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).