N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide

C26H35N3O4 — CID 54632317

IUPACN-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1
InChIKeyGLJKQBVQGMWNRJ-XLNZFTOWSA-N
MW453.58 g/mol
LogP3.30
Rot. Bonds4

About N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide

N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide (PubChem CID 54632317) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide
PubChem CID54632317
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C
InChIInChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1
InChIKeyGLJKQBVQGMWNRJ-XLNZFTOWSA-N
XLogP3.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide?
The IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide (CID 54632317) is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide?
The canonical SMILES for N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)N(C)C[C@@H]1C.
What is the InChIKey of N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide?
The InChIKey is GLJKQBVQGMWNRJ-XLNZFTOWSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1.
What are the key properties of N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide?
N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide has a molecular weight of 453.58 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-phenylacetamide is sourced from PubChem (CID 54632317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).