10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

C18H18N4O3 — CID 163474508

IUPAC10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCN1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O
InChIInChI=1S/C18H18N4O3/c1-22-5-2-6-24-14-3-4-16-15(8-14)17(21-20-16)13-7-12(9-19-10-13)11-25-18(22)23/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,21)
InChIKeyBZIMOUHECMAWOG-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.98
Rot. Bonds

About 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 163474508) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID163474508
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCN1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O
InChIInChI=1S/C18H18N4O3/c1-22-5-2-6-24-14-3-4-16-15(8-14)17(21-20-16)13-7-12(9-19-10-13)11-25-18(22)23/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,21)
InChIKeyBZIMOUHECMAWOG-UHFFFAOYSA-N
XLogP2.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 163474508) is 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is CN1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O.
What is the InChIKey of 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
The InChIKey is BZIMOUHECMAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-22-5-2-6-24-14-3-4-16-15(8-14)17(21-20-16)13-7-12(9-19-10-13)11-25-18(22)23/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,21).
What are the key properties of 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one has a molecular weight of 338.37 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-8,14-dioxa-4,10,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 163474508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).