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

C19H23N5O3 — CID 135092004

IUPAC9-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
SMILESO=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCN1CC2
InChIInChI=1S/C19H23N5O3/c25-18-5-4-16-14-24(21-20-16)10-11-27-17-3-1-2-15(12-17)13-19(26)23-8-6-22(18)7-9-23/h1-3,12,14H,4-11,13H2
InChIKeyIOIUSMLRAPDARB-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.52
Rot. Bonds

About 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

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 (PubChem CID 135092004) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID135092004
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name9-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
SMILESO=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCN1CC2
InChIInChI=1S/C19H23N5O3/c25-18-5-4-16-14-24(21-20-16)10-11-27-17-3-1-2-15(12-17)13-19(26)23-8-6-22(18)7-9-23/h1-3,12,14H,4-11,13H2
InChIKeyIOIUSMLRAPDARB-UHFFFAOYSA-N
XLogP0.52
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
9-oxa-1,4,13,14,15,21-hexazatetracyclo[19.2.2.113,16.03,8]hexacosa-3(8),4,6,14,16(26)-pentaene-2,20-dione
CID 135099594
(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
21-hydroxy-14-methoxy-11-oxa-1,6,7,8,19-pentazatetracyclo[19.3.1.15,8.012,17]hexacosa-5(26),6,12(17),13,15-pentaene-2,18-dione
CID 135101677
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
(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
(12R,15S)-12-benzyl-15-(cyclohexylmethyl)-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 131933414
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cn(nn2)CCOc2cccc(c2)CC(=O)N2CCN1CC2.
What is the InChIKey of 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?
The InChIKey is IOIUSMLRAPDARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-18-5-4-16-14-24(21-20-16)10-11-27-17-3-1-2-15(12-17)13-19(26)23-8-6-22(18)7-9-23/h1-3,12,14H,4-11,13H2.
What are the key properties of 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?
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 has a molecular weight of 369.43 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 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[17.2.2.14,8.112,15]pentacosa-4(25),5,7,13,15(24)-pentaene-2,18-dione is sourced from PubChem (CID 135092004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).