(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one

C19H20ClN5O4S — CID 164538700

IUPAC(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one
SMILESCN1CCOCCS(=O)(=O)c2cc(Cl)c3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C19H20ClN5O4S/c1-24-5-6-29-7-8-30(27,28)13-9-14-16(21-22-18(14)15(20)10-13)4-3-12-11-25(2)23-17(12)19(24)26/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/b4-3+
InChIKeyVDKJQMABXFNEQW-ONEGZZNKSA-N
MW449.92 g/mol
LogP2.00
Rot. Bonds

About (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one

(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one (PubChem CID 164538700) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one.

Molecular Properties

Compound Name(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one
PubChem CID164538700
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one
SMILESCN1CCOCCS(=O)(=O)c2cc(Cl)c3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C19H20ClN5O4S/c1-24-5-6-29-7-8-30(27,28)13-9-14-16(21-22-18(14)15(20)10-13)4-3-12-11-25(2)23-17(12)19(24)26/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/b4-3+
InChIKeyVDKJQMABXFNEQW-ONEGZZNKSA-N
XLogP2.00
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one with MolForge

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Related Compounds

(2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one
CID 164538496
(2E)-6,10-dimethyl-16-oxo-13-oxa-16λ4-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one
CID 164538306
(2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol
CID 167129995
(17E)-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaen-11-one
CID 170618676
(18E)-24-chloro-16-ethyl-4-fluoro-11,15-dimethyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20(27),22,24-decaen-12-one;(17E)-15-ethyl-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-11-one
CID 170618763
5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011379
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
6-(2-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)-1H-2,1,3-benzothiadiazin-4-one
CID 168861147
(8S,17E)-3,5,8,10,15,23-hexamethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 172572848
1,4-dimethylimidazole;4-methylmorpholine
CID 142017865
4-(2-chlorophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856606
6-chloro-7-morpholin-4-yl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 22744168

Frequently Asked Questions

What is the IUPAC name of (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one?
The IUPAC name of (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one (CID 164538700) is (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one.
What is the SMILES notation for (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one?
The canonical SMILES for (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one is CN1CCOCCS(=O)(=O)c2cc(Cl)c3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O.
What is the InChIKey of (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one?
The InChIKey is VDKJQMABXFNEQW-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-24-5-6-29-7-8-30(27,28)13-9-14-16(21-22-18(14)15(20)10-13)4-3-12-11-25(2)23-17(12)19(24)26/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/b4-3+.
What are the key properties of (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one?
(2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one has a molecular weight of 449.92 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-19-chloro-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-one is sourced from PubChem (CID 164538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).