9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione

C20H25N5O3 — CID 135099863

IUPAC9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione
SMILESO=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCC(CC2)N1
InChIInChI=1S/C20H25N5O3/c26-19-5-4-17-14-25(23-22-17)10-11-28-18-3-1-2-15(12-18)13-20(27)24-8-6-16(21-19)7-9-24/h1-3,12,14,16H,4-11,13H2,(H,21,26)
InChIKeyHYJOFLBTJSLRCM-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.95
Rot. Bonds

About 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione

9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione (PubChem CID 135099863) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione.

Molecular Properties

Compound Name9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione
PubChem CID135099863
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione
SMILESO=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCC(CC2)N1
InChIInChI=1S/C20H25N5O3/c26-19-5-4-17-14-25(23-22-17)10-11-28-18-3-1-2-15(12-18)13-20(27)24-8-6-16(21-19)7-9-24/h1-3,12,14,16H,4-11,13H2,(H,21,26)
InChIKeyHYJOFLBTJSLRCM-UHFFFAOYSA-N
XLogP0.95
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione with MolForge

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Related Compounds

9-oxa-1,12,13,14,19-pentazatetracyclo[17.2.2.14,8.112,15]pentacosa-4(25),5,7,13,15(24)-pentaene-2,18-dione
CID 135092004
5-fluoro-9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.1.112,15.03,8]tetracosa-3(8),4,6,13,15(24)-pentaene-2,18-dione
CID 135092641
(5S,6S)-17,25-dioxa-3,9,20,21,22-pentazahexacyclo[24.2.2.13,6.112,16.120,23.05,9]tritriaconta-1(28),12(32),13,15,21,23(31),26,29-octaen-10-one
CID 135089947
(16S,19R)-16-benzyl-19-propan-2-yl-11-(pyrimidine-5-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131928036
(16S,19R)-16-benzyl-11-(6-oxo-1H-pyrazine-2-carbonyl)-19-propan-2-yl-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131947866
(16S,19R)-16-benzyl-19-propan-2-yl-11-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131918041
(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131897709
23-methyl-2,10-dioxa-5,6,7,17,23-pentazapentacyclo[23.2.2.14,7.111,15.117,21]dotriaconta-1(28),4(32),5,11,13,15(31),25(29),26-octaen-16-one
CID 135095705
(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione
CID 164619875
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
CID 135118423
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131900817

Frequently Asked Questions

What is the IUPAC name of 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione?
The IUPAC name of 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione (CID 135099863) is 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione.
What is the SMILES notation for 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione?
The canonical SMILES for 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione is O=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCC(CC2)N1.
What is the InChIKey of 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione?
The InChIKey is HYJOFLBTJSLRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-19-5-4-17-14-25(23-22-17)10-11-28-18-3-1-2-15(12-18)13-20(27)24-8-6-16(21-19)7-9-24/h1-3,12,14,16H,4-11,13H2,(H,21,26).
What are the key properties of 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione?
9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione has a molecular weight of 383.45 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1,12,13,14,19-pentazatetracyclo[18.2.2.14,8.112,15]hexacosa-4(26),5,7,13,15(25)-pentaene-2,18-dione is sourced from PubChem (CID 135099863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).