7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

C21H15N3O2 — CID 14699110

IUPAC7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESCOc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4
InChIInChI=1S/C21H15N3O2/c1-26-10-6-7-15-12(8-10)17-18-13(9-22-21(18)25)16-11-4-2-3-5-14(11)23-19(16)20(17)24-15/h2-8,23-24H,9H2,1H3,(H,22,25)
InChIKeySAMIQUGZNUHTTA-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.21
Rot. Bonds1

About 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (PubChem CID 14699110) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
PubChem CID14699110
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
SMILESCOc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4
InChIInChI=1S/C21H15N3O2/c1-26-10-6-7-15-12(8-10)17-18-13(9-22-21(18)25)16-11-4-2-3-5-14(11)23-19(16)20(17)24-15/h2-8,23-24H,9H2,1H3,(H,22,25)
InChIKeySAMIQUGZNUHTTA-UHFFFAOYSA-N
XLogP4.21
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one (CID 14699110) is 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is COc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)NC4.
What is the InChIKey of 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
The InChIKey is SAMIQUGZNUHTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-10-6-7-15-12(8-10)17-18-13(9-22-21(18)25)16-11-4-2-3-5-14(11)23-19(16)20(17)24-15/h2-8,23-24H,9H2,1H3,(H,22,25).
What are the key properties of 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one?
7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one has a molecular weight of 341.37 g/mol, XLogP of 4.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 14699110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).