11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

C21H22N6O3 — CID 160587522

IUPAC11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2
InChIInChI=1S/C21H22N6O3/c1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29)
InChIKeyLNFJUTJGQAPNGH-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.53
Rot. Bonds

About 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione

11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (PubChem CID 160587522) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.

Molecular Properties

Compound Name11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
PubChem CID160587522
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
SMILESCn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2
InChIInChI=1S/C21H22N6O3/c1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29)
InChIKeyLNFJUTJGQAPNGH-UHFFFAOYSA-N
XLogP2.53
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-methyl-18-oxa-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 157487583
11-methyl-18-oxa-8,11,12,15,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 118641119
10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153256496
11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 90431454
10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 86299140
10-methyl-3-oxa-7,10,11,14,21,23,27-heptazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
CID 86299494
10-methyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
CID 160780756
acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 159768406
17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153076252
10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 90431295
17-methyl-10-oxa-4,5,7,13,16,17,20-heptazapentacyclo[20.3.1.12,5.17,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione
CID 130473835
tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
CID 146910945

Frequently Asked Questions

What is the IUPAC name of 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The IUPAC name of 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione (CID 160587522) is 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione.
What is the SMILES notation for 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The canonical SMILES for 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is Cn1cc2c(n1)C(=O)CCCOCCNc1cc(ccn1)-c1cncc(c1)C(=O)N2.
What is the InChIKey of 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
The InChIKey is LNFJUTJGQAPNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-27-13-17-20(26-27)18(28)3-2-7-30-8-6-24-19-10-14(4-5-23-19)15-9-16(12-22-11-15)21(29)25-17/h4-5,9-13H,2-3,6-8H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione?
11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione has a molecular weight of 406.45 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-18-oxa-4,8,11,12,21,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione is sourced from PubChem (CID 160587522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).