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

C19H24N6O3 — CID 135099594

IUPAC9-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
SMILESO=C1CCCc2cn(nn2)CCCOc2cccnc2C(=O)N2CCN1CC2
InChIInChI=1S/C19H24N6O3/c26-17-6-1-4-15-14-25(22-21-15)8-3-13-28-16-5-2-7-20-18(16)19(27)24-11-9-23(17)10-12-24/h2,5,7,14H,1,3-4,6,8-13H2
InChIKeyYRJDXMSLMJSDOJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.76
Rot. Bonds

About 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

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 (PubChem CID 135099594) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID135099594
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name9-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
SMILESO=C1CCCc2cn(nn2)CCCOc2cccnc2C(=O)N2CCN1CC2
InChIInChI=1S/C19H24N6O3/c26-17-6-1-4-15-14-25(22-21-15)8-3-13-28-16-5-2-7-20-18(16)19(27)24-11-9-23(17)10-12-24/h2,5,7,14H,1,3-4,6,8-13H2
InChIKeyYRJDXMSLMJSDOJ-UHFFFAOYSA-N
XLogP0.76
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-methoxy-11,14-dimethyl-3,22-dioxa-11,14,17,26,27,28-hexazatetracyclo[24.2.1.04,9.016,21]nonacosa-1(29),4(9),5,7,16(21),17,19,27-octaen-15-one
CID 135110567
6-methoxy-2-methyl-10-oxa-2,14,15,16,22-pentazatetracyclo[20.2.2.114,17.04,9]heptacosa-4(9),5,7,15,17(27)-pentaene-3,21-dione
CID 135115148
(1S,30R)-22-methoxy-11,20-dioxa-3,6,15,16,17,28-hexazahexacyclo[26.4.1.115,18.02,30.05,10.021,26]tetratriaconta-5(10),6,8,16,18(34),21(26),22,24-octaen-4-one
CID 135102025
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
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131951352
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131942139
(4S,8S)-6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131934022
(4S,8S)-6-(2-propylpentanoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131906791
25-methyl-2-oxa-5,6,7,13,20-pentazatetracyclo[20.3.1.15,8.013,18]heptacosa-1(25),6,8(27),22(26),23-pentaene-12,21-dione
CID 135117126
(4S,8S)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131929360
11-methoxy-13-oxa-5,16,17,18,23-pentazapentacyclo[21.2.2.11,5.115,18.07,12]nonacosa-7(12),8,10,15(28),16-pentaen-22-one
CID 135106527
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131930824

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2cn(nn2)CCCOc2cccnc2C(=O)N2CCN1CC2.
What is the InChIKey of 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?
The InChIKey is YRJDXMSLMJSDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c26-17-6-1-4-15-14-25(22-21-15)8-3-13-28-16-5-2-7-20-18(16)19(27)24-11-9-23(17)10-12-24/h2,5,7,14H,1,3-4,6,8-13H2.
What are the key properties of 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?
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 has a molecular weight of 384.44 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135099594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).