6-cyclopropyl-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

C19H21N5O3 — CID 166835858

IUPAC6-cyclopropyl-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
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CC2)CO1
InChIInChI=1S/C19H21N5O3/c25-19-20-6-1-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(10-13)17(11-27-19)12-2-3-12/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,20,25)(H,22,23)
InChIKeyXUDUNNFJIAVSEE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.89
Rot. Bonds1

About 6-cyclopropyl-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-cyclopropyl-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 166835858) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-cyclopropyl-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-cyclopropyl-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 CID166835858
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-cyclopropyl-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
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CC2)CO1
InChIInChI=1S/C19H21N5O3/c25-19-20-6-1-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(10-13)17(11-27-19)12-2-3-12/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,20,25)(H,22,23)
InChIKeyXUDUNNFJIAVSEE-UHFFFAOYSA-N
XLogP2.89
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-cyclopropyl-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

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Related Compounds

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CID 166835721
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CID 166835834

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-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-cyclopropyl-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 166835858) is 6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2cnn(c2)C(C2CC2)CO1.
What is the InChIKey of 6-cyclopropyl-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 XUDUNNFJIAVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-19-20-6-1-7-26-14-4-5-16-15(8-14)18(23-22-16)13-9-21-24(10-13)17(11-27-19)12-2-3-12/h4-5,8-10,12,17H,1-3,6-7,11H2,(H,20,25)(H,22,23).
What are the key properties of 6-cyclopropyl-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-cyclopropyl-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 367.41 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-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 166835858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).