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

C21H23N7O3 — CID 130473835

IUPAC17-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
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)Cn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H23N7O3/c1-26-12-18-19(25-26)21(30)22-9-17-11-27(5-6-31-17)13-28-10-16(8-23-28)14-3-2-4-15(7-14)20(29)24-18/h2-4,7-8,10,12,17H,5-6,9,11,13H2,1H3,(H,22,30)(H,24,29)
InChIKeyOLAMDDXOQHLPJQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.94
Rot. Bonds

About 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

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 (PubChem CID 130473835) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID130473835
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name17-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
SMILESCn1cc2c(n1)C(=O)NCC1CN(CCO1)Cn1cc(cn1)-c1cccc(c1)C(=O)N2
InChIInChI=1S/C21H23N7O3/c1-26-12-18-19(25-26)21(30)22-9-17-11-27(5-6-31-17)13-28-10-16(8-23-28)14-3-2-4-15(7-14)20(29)24-18/h2-4,7-8,10,12,17H,5-6,9,11,13H2,1H3,(H,22,30)(H,24,29)
InChIKeyOLAMDDXOQHLPJQ-UHFFFAOYSA-N
XLogP0.94
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(n1)C(=O)NCC1CN(CCO1)Cn1cc(cn1)-c1cccc(c1)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is OLAMDDXOQHLPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-26-12-18-19(25-26)21(30)22-9-17-11-27(5-6-31-17)13-28-10-16(8-23-28)14-3-2-4-15(7-14)20(29)24-18/h2-4,7-8,10,12,17H,5-6,9,11,13H2,1H3,(H,22,30)(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 421.46 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130473835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).