20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one

C16H14ClN7O — CID 177381405

IUPAC20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one
SMILESO=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C16H14ClN7O/c17-11-8-19-16-20-10-3-1-2-9(6-10)4-5-18-15(25)12-7-13(24-23-12)21-14(11)22-16/h1-3,6-8H,4-5H2,(H,18,25)(H3,19,20,21,22,23,24)
InChIKeyHWVVDXRDQZQPOL-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.63
Rot. Bonds

About 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one

20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one (PubChem CID 177381405) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one.

Molecular Properties

Compound Name20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one
PubChem CID177381405
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one
SMILESO=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIInChI=1S/C16H14ClN7O/c17-11-8-19-16-20-10-3-1-2-9(6-10)4-5-18-15(25)12-7-13(24-23-12)21-14(11)22-16/h1-3,6-8H,4-5H2,(H,18,25)(H3,19,20,21,22,23,24)
InChIKeyHWVVDXRDQZQPOL-UHFFFAOYSA-N
XLogP2.63
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one?
The IUPAC name of 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one (CID 177381405) is 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one.
What is the SMILES notation for 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one?
The canonical SMILES for 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one is O=C1NCCc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2.
What is the InChIKey of 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one?
The InChIKey is HWVVDXRDQZQPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c17-11-8-19-16-20-10-3-1-2-9(6-10)4-5-18-15(25)12-7-13(24-23-12)21-14(11)22-16/h1-3,6-8H,4-5H2,(H,18,25)(H3,19,20,21,22,23,24).
What are the key properties of 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one?
20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one has a molecular weight of 355.79 g/mol, XLogP of 2.63, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-2,4,5,8,16,18,21-heptazatetracyclo[15.3.1.13,6.111,15]tricosa-1(21),3,6(23),11(22),12,14,17,19-octaen-7-one is sourced from PubChem (CID 177381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).