(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one

C27H24N2O2 — CID 57386761

IUPAC(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
SMILESC[C@@]12OC[C@@H](c3ccccc3)N1C(=O)Cc1c2n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H24N2O2/c1-27-26-22(16-25(30)29(27)24(18-31-27)20-12-6-3-7-13-20)21-14-8-9-15-23(21)28(26)17-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1
InChIKeyZATJBJLJCXGZRX-IGKIAQTJSA-N
MW408.50 g/mol
LogP5.02
Rot. Bonds3

About (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one

(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one (PubChem CID 57386761) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one.

Molecular Properties

Compound Name(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
PubChem CID57386761
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
SMILESC[C@@]12OC[C@@H](c3ccccc3)N1C(=O)Cc1c2n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H24N2O2/c1-27-26-22(16-25(30)29(27)24(18-31-27)20-12-6-3-7-13-20)21-14-8-9-15-23(21)28(26)17-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1
InChIKeyZATJBJLJCXGZRX-IGKIAQTJSA-N
XLogP5.02
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one?
The IUPAC name of (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one (CID 57386761) is (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one.
What is the SMILES notation for (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one?
The canonical SMILES for (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one is C[C@@]12OC[C@@H](c3ccccc3)N1C(=O)Cc1c2n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one?
The InChIKey is ZATJBJLJCXGZRX-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-27-26-22(16-25(30)29(27)24(18-31-27)20-12-6-3-7-13-20)21-14-8-9-15-23(21)28(26)17-19-10-4-2-5-11-19/h2-15,24H,16-18H2,1H3/t24-,27-/m0/s1.
What are the key properties of (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one?
(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one has a molecular weight of 408.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one is sourced from PubChem (CID 57386761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).