13-methyl-8,14-dioxa-10,19,20,23-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 166835853

IUPAC13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCC1CCNC(=O)OCc2cccc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C18H18N4O3/c1-11-7-8-19-18(23)24-10-12-3-2-4-16(20-12)17-14-9-13(25-11)5-6-15(14)21-22-17/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,21,22)
InChIKeyRRSVSWNSAGSTMT-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.02
Rot. Bonds

About 13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one

13-methyl-8,14-dioxa-10,19,20,23-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 166835853) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 13-methyl-8,14-dioxa-10,19,20,23-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 Name13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166835853
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCC1CCNC(=O)OCc2cccc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C18H18N4O3/c1-11-7-8-19-18(23)24-10-12-3-2-4-16(20-12)17-14-9-13(25-11)5-6-15(14)21-22-17/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,21,22)
InChIKeyRRSVSWNSAGSTMT-UHFFFAOYSA-N
XLogP3.02
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-methyl-8,14-dioxa-10,19,20,23-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 13-methyl-8,14-dioxa-10,19,20,23-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 13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166835853) is 13-methyl-8,14-dioxa-10,19,20,23-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 13-methyl-8,14-dioxa-10,19,20,23-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 13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is CC1CCNC(=O)OCc2cccc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of 13-methyl-8,14-dioxa-10,19,20,23-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 RRSVSWNSAGSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-7-8-19-18(23)24-10-12-3-2-4-16(20-12)17-14-9-13(25-11)5-6-15(14)21-22-17/h2-6,9,11H,7-8,10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 13-methyl-8,14-dioxa-10,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
13-methyl-8,14-dioxa-10,19,20,23-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 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-8,14-dioxa-10,19,20,23-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 166835853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).