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

C20H23N7O3 — CID 86299494

IUPAC10-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
SMILESCn1cc2c(n1)C(=O)NCCCCCCNc1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C20H23N7O3/c1-27-11-14-17(26-27)19(29)23-8-5-3-2-4-7-21-16-10-13(6-9-22-16)20-25-15(12-30-20)18(28)24-14/h6,9-12H,2-5,7-8H2,1H3,(H,21,22)(H,23,29)(H,24,28)
InChIKeyHWFAZKBSMJZQKW-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.44
Rot. Bonds

About 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

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 (PubChem CID 86299494) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID86299494
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name10-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
SMILESCn1cc2c(n1)C(=O)NCCCCCCNc1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C20H23N7O3/c1-27-11-14-17(26-27)19(29)23-8-5-3-2-4-7-21-16-10-13(6-9-22-16)20-25-15(12-30-20)18(28)24-14/h6,9-12H,2-5,7-8H2,1H3,(H,21,22)(H,23,29)(H,24,28)
InChIKeyHWFAZKBSMJZQKW-UHFFFAOYSA-N
XLogP2.44
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(n1)C(=O)NCCCCCCNc1cc(ccn1)-c1nc(co1)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is HWFAZKBSMJZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-27-11-14-17(26-27)19(29)23-8-5-3-2-4-7-21-16-10-13(6-9-22-16)20-25-15(12-30-20)18(28)24-14/h6,9-12H,2-5,7-8H2,1H3,(H,21,22)(H,23,29)(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 409.45 g/mol, XLogP of 2.44, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86299494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).