18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one

C12H14ClN7O2 — CID 172874879

IUPAC18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C12H14ClN7O2/c13-7-6-16-12-15-2-4-22-3-1-14-11(21)8-5-9(20-19-8)17-10(7)18-12/h5-6H,1-4H2,(H,14,21)(H3,15,16,17,18,19,20)
InChIKeySXVMAWWNAHHYKH-UHFFFAOYSA-N
MW323.74 g/mol
LogP0.77
Rot. Bonds

About 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one

18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one (PubChem CID 172874879) has the molecular formula C12H14ClN7O2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one.

Molecular Properties

Compound Name18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
PubChem CID172874879
Molecular FormulaC12H14ClN7O2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Name18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one
SMILESO=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C12H14ClN7O2/c13-7-6-16-12-15-2-4-22-3-1-14-11(21)8-5-9(20-19-8)17-10(7)18-12/h5-6H,1-4H2,(H,14,21)(H3,15,16,17,18,19,20)
InChIKeySXVMAWWNAHHYKH-UHFFFAOYSA-N
XLogP0.77
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-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 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The IUPAC name of 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one (CID 172874879) is 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one.
What is the SMILES notation for 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The canonical SMILES for 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one is O=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2.
What is the InChIKey of 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
The InChIKey is SXVMAWWNAHHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7O2/c13-7-6-16-12-15-2-4-22-3-1-14-11(21)8-5-9(20-19-8)17-10(7)18-12/h5-6H,1-4H2,(H,14,21)(H3,15,16,17,18,19,20).
What are the key properties of 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one?
18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one has a molecular weight of 323.74 g/mol, XLogP of 0.77, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-11-oxa-2,4,5,8,14,16,19-heptazatricyclo[13.3.1.13,6]icosa-1(19),3,6(20),15,17-pentaen-7-one is sourced from PubChem (CID 172874879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).