10-propan-2-yl-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

C20H22N4O3 — CID 166835896

IUPAC10-propan-2-yl-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
SMILESCC(C)N1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O
InChIInChI=1S/C20H22N4O3/c1-13(2)24-6-3-7-26-16-4-5-18-17(9-16)19(23-22-18)15-8-14(10-21-11-15)12-27-20(24)25/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,22,23)
InChIKeyDCXNRNYKSVJXQW-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.75
Rot. Bonds1

About 10-propan-2-yl-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-propan-2-yl-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 166835896) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 10-propan-2-yl-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-propan-2-yl-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 CID166835896
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name10-propan-2-yl-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
SMILESCC(C)N1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O
InChIInChI=1S/C20H22N4O3/c1-13(2)24-6-3-7-26-16-4-5-18-17(9-16)19(23-22-18)15-8-14(10-21-11-15)12-27-20(24)25/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,22,23)
InChIKeyDCXNRNYKSVJXQW-UHFFFAOYSA-N
XLogP3.75
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 166835896) is 10-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)N1CCCOc2ccc3[nH]nc(c3c2)-c2cncc(c2)COC1=O.
What is the InChIKey of 10-propan-2-yl-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 DCXNRNYKSVJXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13(2)24-6-3-7-26-16-4-5-18-17(9-16)19(23-22-18)15-8-14(10-21-11-15)12-27-20(24)25/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,22,23).
What are the key properties of 10-propan-2-yl-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-propan-2-yl-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 366.42 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-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 166835896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).