(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

C21H21N7O2 — CID 170618676

IUPAC(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
SMILESCN1CCOc2c(cnn2C)-c2ccc3[nH]nc(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C21H21N7O2/c1-26-8-9-30-21-16(11-22-28(21)3)13-4-6-17-15(10-13)18(24-23-17)7-5-14-12-27(2)25-19(14)20(26)29/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b7-5+
InChIKeyKYFVEFWKVIIVPT-FNORWQNLSA-N
MW403.45 g/mol
LogP2.33
Rot. Bonds

About (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

(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 (PubChem CID 170618676) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170618676
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(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
SMILESCN1CCOc2c(cnn2C)-c2ccc3[nH]nc(c3c2)/C=C/c2cn(C)nc2C1=O
InChIInChI=1S/C21H21N7O2/c1-26-8-9-30-21-16(11-22-28(21)3)13-4-6-17-15(10-13)18(24-23-17)7-5-14-12-27(2)25-19(14)20(26)29/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b7-5+
InChIKeyKYFVEFWKVIIVPT-FNORWQNLSA-N
XLogP2.33
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
CID 178007056
ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-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(16),14,17,19,22(26),23-nonaen-11-one
CID 170618784
(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
(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
(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
(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-one
CID 164538496
(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(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(16),14,17,19,22(26),23-nonaen-11-one
CID 170444938
(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
CID 164538527
(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
(17E)-5,14,15-trimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12,15,17,19,22,25-nonaene
CID 172572836

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCOc2c(cnn2C)-c2ccc3[nH]nc(c3c2)/C=C/c2cn(C)nc2C1=O.
What is the InChIKey of (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?
The InChIKey is KYFVEFWKVIIVPT-FNORWQNLSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-26-8-9-30-21-16(11-22-28(21)3)13-4-6-17-15(10-13)18(24-23-17)7-5-14-12-27(2)25-19(14)20(26)29/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/b7-5+.
What are the key properties of (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?
(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 has a molecular weight of 403.45 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).