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

C26H22ClN3O — CID 134144753

IUPAC17-(4-chlorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESNc1c2c(cc3c1C(c1ccc(Cl)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2
InChIInChI=1S/C26H22ClN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30)
InChIKeySKGZAOITPWEWRS-UHFFFAOYSA-N
MW427.94 g/mol
LogP6.48
Rot. Bonds2

About 17-(4-chlorophenyl)-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-chlorophenyl)-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 134144753) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is 17-(4-chlorophenyl)-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-chlorophenyl)-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 CID134144753
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC Name17-(4-chlorophenyl)-15-phenyl-11-oxa-13,14-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12,15-pentaen-2-amine
SMILESNc1c2c(cc3c1C(c1ccc(Cl)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2
InChIInChI=1S/C26H22ClN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30)
InChIKeySKGZAOITPWEWRS-UHFFFAOYSA-N
XLogP6.48
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 134144753) is 17-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 Nc1c2c(cc3c1C(c1ccc(Cl)cc1)c1c(n[nH]c1-c1ccccc1)O3)CCCC2.
What is the InChIKey of 17-(4-chlorophenyl)-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 SKGZAOITPWEWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O/c27-18-12-10-15(11-13-18)21-22-20(14-17-8-4-5-9-19(17)24(22)28)31-26-23(21)25(29-30-26)16-6-2-1-3-7-16/h1-3,6-7,10-14,21H,4-5,8-9,28H2,(H,29,30).
What are the key properties of 17-(4-chlorophenyl)-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-chlorophenyl)-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 427.94 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chlorophenyl)-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 134144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).