N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide

C26H32FN3O5 — CID 54633376

IUPACN-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C
InChIInChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1
InChIKeyAWPMFDCDNKJCST-WOGXIUBCSA-N
MW485.56 g/mol
LogP3.43
Rot. Bonds3

About N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide

N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide (PubChem CID 54633376) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide
PubChem CID54633376
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC NameN-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C
InChIInChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1
InChIKeyAWPMFDCDNKJCST-WOGXIUBCSA-N
XLogP3.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide with MolForge

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Related Compounds

N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide
CID 54635743
1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(3-fluorophenyl)urea
CID 54631539
3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54636077
3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54631511
N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide
CID 54633622
N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide
CID 54632787
3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54633255
4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54634757
1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-(2-fluorophenyl)urea
CID 54635553
N-[(4S,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54633965
N-[(4R,7R,8R)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54633046
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54631933

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide?
The IUPAC name of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide (CID 54633376) is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2OC[C@H](C)N(C(C)=O)C[C@@H]1C.
What is the InChIKey of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide?
The InChIKey is AWPMFDCDNKJCST-WOGXIUBCSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1.
What are the key properties of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide?
N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide has a molecular weight of 485.56 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-fluorobenzamide is sourced from PubChem (CID 54633376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).