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

C22H26N4O3 — CID 166835721

IUPAC4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCCN(CC)c1cc2cc(c1)-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2
InChIInChI=1S/C22H26N4O3/c1-3-26(4-2)17-11-15-10-16(12-17)21-19-13-18(6-7-20(19)24-25-21)28-9-5-8-23-22(27)29-14-15/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyIFBROFJKKUHBKJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.08
Rot. Bonds3

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

4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (PubChem CID 166835721) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 Name4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
PubChem CID166835721
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
SMILESCCN(CC)c1cc2cc(c1)-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2
InChIInChI=1S/C22H26N4O3/c1-3-26(4-2)17-11-15-10-16(12-17)21-19-13-18(6-7-20(19)24-25-21)28-9-5-8-23-22(27)29-14-15/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyIFBROFJKKUHBKJ-UHFFFAOYSA-N
XLogP4.08
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one (CID 166835721) is 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one is CCN(CC)c1cc2cc(c1)-c1n[nH]c3ccc(cc13)OCCCNC(=O)OC2.
What is the InChIKey of 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 IFBROFJKKUHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-26(4-2)17-11-15-10-16(12-17)21-19-13-18(6-7-20(19)24-25-21)28-9-5-8-23-22(27)29-14-15/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one?
4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 394.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-8,14-dioxa-10,19,20-triazatetracyclo[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 166835721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).