N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide

C27H37N3O4 — CID 54633668

IUPACN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26+/m0/s1
InChIKeyZQKSOPNYGIRHEN-OUDXUNEISA-N
MW467.61 g/mol
LogP3.69
Rot. Bonds5

About N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide

N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide (PubChem CID 54633668) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
PubChem CID54633668
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC NameN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26+/m0/s1
InChIKeyZQKSOPNYGIRHEN-OUDXUNEISA-N
XLogP3.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide with MolForge

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Related Compounds

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54634136
1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54631455
3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54631788
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635938
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide
CID 54636719
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide
CID 54636717
2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide
CID 54635586
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
CID 54635675
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 71760640
2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid
CID 54635664
N-[(4S,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633672
N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide
CID 54635119

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide?
The IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide (CID 54633668) is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide.
What is the SMILES notation for N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide?
The canonical SMILES for N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C.
What is the InChIKey of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide?
The InChIKey is ZQKSOPNYGIRHEN-OUDXUNEISA-N. The full InChI is InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26+/m0/s1.
What are the key properties of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide?
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide has a molecular weight of 467.61 g/mol, XLogP of 3.69, 5 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-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide is sourced from PubChem (CID 54633668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).