(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C27H25N3O2 — CID 10916857

IUPAC(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CN23)cc1
InChIInChI=1S/C27H25N3O2/c1-32-20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-24-27(31)29(17-30(24)26)16-18-7-3-2-4-8-18/h2-14,24,26,28H,15-17H2,1H3/t24-,26+/m1/s1
InChIKeyAEIPBGWCBLFAEY-RSXGOPAZSA-N
MW423.52 g/mol
LogP4.49
Rot. Bonds4

About (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 10916857) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

Compound Name(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID10916857
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CN23)cc1
InChIInChI=1S/C27H25N3O2/c1-32-20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-24-27(31)29(17-30(24)26)16-18-7-3-2-4-8-18/h2-14,24,26,28H,15-17H2,1H3/t24-,26+/m1/s1
InChIKeyAEIPBGWCBLFAEY-RSXGOPAZSA-N
XLogP4.49
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The IUPAC name of (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 10916857) is (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.
What is the SMILES notation for (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The canonical SMILES for (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CN23)cc1.
What is the InChIKey of (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The InChIKey is AEIPBGWCBLFAEY-RSXGOPAZSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-32-20-13-11-19(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-24-27(31)29(17-30(24)26)16-18-7-3-2-4-8-18/h2-14,24,26,28H,15-17H2,1H3/t24-,26+/m1/s1.
What are the key properties of (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 423.52 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 10916857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).