9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one

C17H22N4O3 — CID 86298864

IUPAC9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
SMILESCC1CNC(=O)c2coc(n2)-c2ccnc(c2)NCCCCCO1
InChIInChI=1S/C17H22N4O3/c1-12-10-20-16(22)14-11-24-17(21-14)13-5-7-19-15(9-13)18-6-3-2-4-8-23-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,18,19)(H,20,22)
InChIKeyMGFTXGGIVNLRHO-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.47
Rot. Bonds

About 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one

9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one (PubChem CID 86298864) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one.

Molecular Properties

Compound Name9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
PubChem CID86298864
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
SMILESCC1CNC(=O)c2coc(n2)-c2ccnc(c2)NCCCCCO1
InChIInChI=1S/C17H22N4O3/c1-12-10-20-16(22)14-11-24-17(21-14)13-5-7-19-15(9-13)18-6-3-2-4-8-23-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,18,19)(H,20,22)
InChIKeyMGFTXGGIVNLRHO-UHFFFAOYSA-N
XLogP2.47
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The IUPAC name of 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one (CID 86298864) is 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one.
What is the SMILES notation for 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The canonical SMILES for 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one is CC1CNC(=O)c2coc(n2)-c2ccnc(c2)NCCCCCO1.
What is the InChIKey of 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The InChIKey is MGFTXGGIVNLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-10-20-16(22)14-11-24-17(21-14)13-5-7-19-15(9-13)18-6-3-2-4-8-23-12/h5,7,9,11-12H,2-4,6,8,10H2,1H3,(H,18,19)(H,20,22).
What are the key properties of 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one has a molecular weight of 330.39 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,10-dioxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one is sourced from PubChem (CID 86298864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).