(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

C19H21N5O4S — CID 164538496

IUPAC(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
SMILESCN1CCOCCS(=O)(=O)c2ccc3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C19H21N5O4S/c1-23-7-8-28-9-10-29(26,27)14-4-6-17-15(11-14)16(20-21-17)5-3-13-12-24(2)22-18(13)19(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)/b5-3+
InChIKeyCTIOPMSKFIPORE-HWKANZROSA-N
MW415.48 g/mol
LogP1.34
Rot. Bonds

About (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

(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 (PubChem CID 164538496) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164538496
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name(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
SMILESCN1CCOCCS(=O)(=O)c2ccc3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C19H21N5O4S/c1-23-7-8-28-9-10-29(26,27)14-4-6-17-15(11-14)16(20-21-17)5-3-13-12-24(2)22-18(13)19(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)/b5-3+
InChIKeyCTIOPMSKFIPORE-HWKANZROSA-N
XLogP1.34
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(13R,21E)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 170434469
(13R)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 174156220
(3R,8S,19E)-12,16-dimethyl-2,9-dioxa-6,12,15,16,22,23,26,27-octazapentacyclo[19.5.2.03,8.014,18.024,28]octacosa-1(26),14,17,19,21,24,27-heptaene-5,13-dione
CID 164538310
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-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 170617864
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
(13R)-5-methyl-17-[(4-methylpiperazin-1-yl)methyl]-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 174157103

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOCCS(=O)(=O)c2ccc3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1=O.
What is the InChIKey of (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?
The InChIKey is CTIOPMSKFIPORE-HWKANZROSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-23-7-8-28-9-10-29(26,27)14-4-6-17-15(11-14)16(20-21-17)5-3-13-12-24(2)22-18(13)19(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,20,21)/b5-3+.
What are the key properties of (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?
(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 has a molecular weight of 415.48 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164538496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).