17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine

C27H25N3O — CID 134157669

IUPAC17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESCc1ccc(C2c3c(n[nH]c3-c3ccccc3)Oc3cc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C27H25N3O/c1-16-11-13-17(14-12-16)22-23-21(15-19-9-5-6-10-20(19)25(23)28)31-27-24(22)26(29-30-27)18-7-3-2-4-8-18/h2-4,7-8,11-15,22H,5-6,9-10,28H2,1H3,(H,29,30)
InChIKeyGTSLBFWFRUIUIH-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.13
Rot. Bonds2

About 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine

17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine (PubChem CID 134157669) has the molecular formula C27H25N3O and a molecular weight of 407.52 g/mol. Its IUPAC name is 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine.

Molecular Properties

Compound Name17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
PubChem CID134157669
Molecular FormulaC27H25N3O
Molecular Weight407.52 g/mol
Exact Mass407.20
IUPAC Name17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESCc1ccc(C2c3c(n[nH]c3-c3ccccc3)Oc3cc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C27H25N3O/c1-16-11-13-17(14-12-16)22-23-21(15-19-9-5-6-10-20(19)25(23)28)31-27-24(22)26(29-30-27)18-7-3-2-4-8-18/h2-4,7-8,11-15,22H,5-6,9-10,28H2,1H3,(H,29,30)
InChIKeyGTSLBFWFRUIUIH-UHFFFAOYSA-N
XLogP6.13
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The IUPAC name of 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine (CID 134157669) is 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine.
What is the SMILES notation for 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The canonical SMILES for 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine is Cc1ccc(C2c3c(n[nH]c3-c3ccccc3)Oc3cc4c(c(N)c32)CCCC4)cc1.
What is the InChIKey of 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
The InChIKey is GTSLBFWFRUIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O/c1-16-11-13-17(14-12-16)22-23-21(15-19-9-5-6-10-20(19)25(23)28)31-27-24(22)26(29-30-27)18-7-3-2-4-8-18/h2-4,7-8,11-15,22H,5-6,9-10,28H2,1H3,(H,29,30).
What are the key properties of 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine?
17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine has a molecular weight of 407.52 g/mol, XLogP of 6.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methylphenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine is sourced from PubChem (CID 134157669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).