6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C19H23N5O3 — CID 166836002

IUPAC6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCC(C)C1COC(=O)NCCCOc2ccc3[nH]nc(c3c2)-c2cnn1c2
InChIInChI=1S/C19H23N5O3/c1-12(2)17-11-27-19(25)20-6-3-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(17)10-13/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,20,25)(H,22,23)
InChIKeySWBVUICUXCBFDF-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.13
Rot. Bonds1

About 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 166836002) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID166836002
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCC(C)C1COC(=O)NCCCOc2ccc3[nH]nc(c3c2)-c2cnn1c2
InChIInChI=1S/C19H23N5O3/c1-12(2)17-11-27-19(25)20-6-3-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(17)10-13/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,20,25)(H,22,23)
InChIKeySWBVUICUXCBFDF-UHFFFAOYSA-N
XLogP3.13
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 166836002) is 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is CC(C)C1COC(=O)NCCCOc2ccc3[nH]nc(c3c2)-c2cnn1c2.
What is the InChIKey of 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is SWBVUICUXCBFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12(2)17-11-27-19(25)20-6-3-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(17)10-13/h4-5,8-10,12,17H,3,6-7,11H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one has a molecular weight of 369.43 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-8,14-dioxa-4,5,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166836002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).