4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one

C26H18N2O2 — CID 71198101

IUPAC4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one
SMILESO=C1c2ccc(cc2)Oc2ccc3ccc(cc3c2)C2CC(c3ccccc3)=NN12
InChIInChI=1S/C26H18N2O2/c29-26-19-9-11-22(12-10-19)30-23-13-8-17-6-7-20(14-21(17)15-23)25-16-24(27-28(25)26)18-4-2-1-3-5-18/h1-15,25H,16H2
InChIKeyKGJATZIWKSKXAE-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.94
Rot. Bonds1

About 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one

4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one (PubChem CID 71198101) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one.

Molecular Properties

Compound Name4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one
PubChem CID71198101
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one
SMILESO=C1c2ccc(cc2)Oc2ccc3ccc(cc3c2)C2CC(c3ccccc3)=NN12
InChIInChI=1S/C26H18N2O2/c29-26-19-9-11-22(12-10-19)30-23-13-8-17-6-7-20(14-21(17)15-23)25-16-24(27-28(25)26)18-4-2-1-3-5-18/h1-15,25H,16H2
InChIKeyKGJATZIWKSKXAE-UHFFFAOYSA-N
XLogP5.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one?
The IUPAC name of 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one (CID 71198101) is 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one.
What is the SMILES notation for 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one?
The canonical SMILES for 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one is O=C1c2ccc(cc2)Oc2ccc3ccc(cc3c2)C2CC(c3ccccc3)=NN12.
What is the InChIKey of 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one?
The InChIKey is KGJATZIWKSKXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c29-26-19-9-11-22(12-10-19)30-23-13-8-17-6-7-20(14-21(17)15-23)25-16-24(27-28(25)26)18-4-2-1-3-5-18/h1-15,25H,16H2.
What are the key properties of 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one?
4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one has a molecular weight of 390.44 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-12-oxa-5,6-diazapentacyclo[11.5.3.28,11.02,6.016,20]tricosa-1(19),4,8(23),9,11(22),13(21),14,16(20),17-nonaen-7-one is sourced from PubChem (CID 71198101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).