7-methoxy-13-phenyl-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-nonaene-12,14-dione

C27H17N3O3 — CID 6483660

IUPAC7-methoxy-13-phenyl-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-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)N(c1ccccc1)C4=O
InChIInChI=1S/C27H17N3O3/c1-33-15-11-12-19-17(13-15)21-23-22(26(31)30(27(23)32)14-7-3-2-4-8-14)20-16-9-5-6-10-18(16)28-24(20)25(21)29-19/h2-13,28-29H,1H3
InChIKeyHZXLUXGBCWNBTC-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.76
Rot. Bonds2

About 7-methoxy-13-phenyl-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-nonaene-12,14-dione

7-methoxy-13-phenyl-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-nonaene-12,14-dione (PubChem CID 6483660) has the molecular formula C27H17N3O3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 7-methoxy-13-phenyl-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-nonaene-12,14-dione.

Molecular Properties

Compound Name7-methoxy-13-phenyl-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-nonaene-12,14-dione
PubChem CID6483660
Molecular FormulaC27H17N3O3
Molecular Weight431.45 g/mol
Exact Mass431.13
IUPAC Name7-methoxy-13-phenyl-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-nonaene-12,14-dione
SMILESCOc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)N(c1ccccc1)C4=O
InChIInChI=1S/C27H17N3O3/c1-33-15-11-12-19-17(13-15)21-23-22(26(31)30(27(23)32)14-7-3-2-4-8-14)20-16-9-5-6-10-18(16)28-24(20)25(21)29-19/h2-13,28-29H,1H3
InChIKeyHZXLUXGBCWNBTC-UHFFFAOYSA-N
XLogP5.76
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-methoxy-13-phenyl-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-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-13-phenyl-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-nonaene-12,14-dione?
The IUPAC name of 7-methoxy-13-phenyl-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-nonaene-12,14-dione (CID 6483660) is 7-methoxy-13-phenyl-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-nonaene-12,14-dione.
What is the SMILES notation for 7-methoxy-13-phenyl-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-nonaene-12,14-dione?
The canonical SMILES for 7-methoxy-13-phenyl-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-nonaene-12,14-dione is COc1ccc2[nH]c3c4[nH]c5ccccc5c4c4c(c3c2c1)C(=O)N(c1ccccc1)C4=O.
What is the InChIKey of 7-methoxy-13-phenyl-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-nonaene-12,14-dione?
The InChIKey is HZXLUXGBCWNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O3/c1-33-15-11-12-19-17(13-15)21-23-22(26(31)30(27(23)32)14-7-3-2-4-8-14)20-16-9-5-6-10-18(16)28-24(20)25(21)29-19/h2-13,28-29H,1H3.
What are the key properties of 7-methoxy-13-phenyl-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-nonaene-12,14-dione?
7-methoxy-13-phenyl-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-nonaene-12,14-dione has a molecular weight of 431.45 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-13-phenyl-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-nonaene-12,14-dione is sourced from PubChem (CID 6483660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).