19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one

C14H18ClN7O — CID 177381407

IUPAC19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
SMILESO=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C14H18ClN7O/c15-9-8-18-14-17-6-4-2-1-3-5-16-13(23)10-7-11(22-21-10)19-12(9)20-14/h7-8H,1-6H2,(H,16,23)(H3,17,18,19,20,21,22)
InChIKeyXUITYKYHMPZXTM-UHFFFAOYSA-N
MW335.80 g/mol
LogP2.31
Rot. Bonds

About 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one

19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one (PubChem CID 177381407) has the molecular formula C14H18ClN7O and a molecular weight of 335.80 g/mol. Its IUPAC name is 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one.

Molecular Properties

Compound Name19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
PubChem CID177381407
Molecular FormulaC14H18ClN7O
Molecular Weight335.80 g/mol
Exact Mass335.13
IUPAC Name19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one
SMILESO=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C14H18ClN7O/c15-9-8-18-14-17-6-4-2-1-3-5-16-13(23)10-7-11(22-21-10)19-12(9)20-14/h7-8H,1-6H2,(H,16,23)(H3,17,18,19,20,21,22)
InChIKeyXUITYKYHMPZXTM-UHFFFAOYSA-N
XLogP2.31
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The IUPAC name of 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one (CID 177381407) is 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one.
What is the SMILES notation for 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The canonical SMILES for 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one is O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2.
What is the InChIKey of 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
The InChIKey is XUITYKYHMPZXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN7O/c15-9-8-18-14-17-6-4-2-1-3-5-16-13(23)10-7-11(22-21-10)19-12(9)20-14/h7-8H,1-6H2,(H,16,23)(H3,17,18,19,20,21,22).
What are the key properties of 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one?
19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one has a molecular weight of 335.80 g/mol, XLogP of 2.31, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-2,4,5,8,15,17,20-heptazatricyclo[14.3.1.13,6]henicosa-1(20),3,6(21),16,18-pentaen-7-one is sourced from PubChem (CID 177381407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).