3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C22H15N3O2 — CID 19917813

IUPAC3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC(=O)n1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O
InChIInChI=1S/C22H15N3O2/c1-11(26)25-16-9-5-3-7-13(16)18-19-14(10-23-22(19)27)17-12-6-2-4-8-15(12)24-20(17)21(18)25/h2-9,24H,10H2,1H3,(H,23,27)
InChIKeyGNHDCGQPVUDNJU-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.33
Rot. Bonds

About 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 19917813) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID19917813
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC(=O)n1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O
InChIInChI=1S/C22H15N3O2/c1-11(26)25-16-9-5-3-7-13(16)18-19-14(10-23-22(19)27)17-12-6-2-4-8-15(12)24-20(17)21(18)25/h2-9,24H,10H2,1H3,(H,23,27)
InChIKeyGNHDCGQPVUDNJU-UHFFFAOYSA-N
XLogP4.33
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 19917813) is 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CC(=O)n1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)CNC3=O.
What is the InChIKey of 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is GNHDCGQPVUDNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c1-11(26)25-16-9-5-3-7-13(16)18-19-14(10-23-22(19)27)17-12-6-2-4-8-15(12)24-20(17)21(18)25/h2-9,24H,10H2,1H3,(H,23,27).
What are the key properties of 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 353.38 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 19917813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).