(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene

C32H30N2O2 — CID 177486004

IUPAC(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene
SMILESc1ccc(Oc2ccc(N3CC[C@H]4C5CCCN5c5ccc(Oc6ccccc6)cc5[C@H]43)cc2)cc1
InChIInChI=1S/C32H30N2O2/c1-3-8-24(9-4-1)35-26-15-13-23(14-16-26)33-21-19-28-30-12-7-20-34(30)31-18-17-27(22-29(31)32(28)33)36-25-10-5-2-6-11-25/h1-6,8-11,13-18,22,28,30,32H,7,12,19-21H2/t28-,30?,32-/m0/s1
InChIKeyMOBFYRKCDGLIEP-XKWOLFNXSA-N
MW474.60 g/mol
LogP7.82
Rot. Bonds5

About (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene

(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene (PubChem CID 177486004) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene.

Molecular Properties

Compound Name(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene
PubChem CID177486004
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Name(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene
SMILESc1ccc(Oc2ccc(N3CC[C@H]4C5CCCN5c5ccc(Oc6ccccc6)cc5[C@H]43)cc2)cc1
InChIInChI=1S/C32H30N2O2/c1-3-8-24(9-4-1)35-26-15-13-23(14-16-26)33-21-19-28-30-12-7-20-34(30)31-18-17-27(22-29(31)32(28)33)36-25-10-5-2-6-11-25/h1-6,8-11,13-18,22,28,30,32H,7,12,19-21H2/t28-,30?,32-/m0/s1
InChIKeyMOBFYRKCDGLIEP-XKWOLFNXSA-N
XLogP7.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene?
The IUPAC name of (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene (CID 177486004) is (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene.
What is the SMILES notation for (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene?
The canonical SMILES for (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene is c1ccc(Oc2ccc(N3CC[C@H]4C5CCCN5c5ccc(Oc6ccccc6)cc5[C@H]43)cc2)cc1.
What is the InChIKey of (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene?
The InChIKey is MOBFYRKCDGLIEP-XKWOLFNXSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-3-8-24(9-4-1)35-26-15-13-23(14-16-26)33-21-19-28-30-12-7-20-34(30)31-18-17-27(22-29(31)32(28)33)36-25-10-5-2-6-11-25/h1-6,8-11,13-18,22,28,30,32H,7,12,19-21H2/t28-,30?,32-/m0/s1.
What are the key properties of (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene?
(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene has a molecular weight of 474.60 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 177486004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).