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

C24H30FN3O4 — CID 54632942

IUPAC4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C
InChIInChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1
InChIKeyNMVKSNPKIBDAFP-PONJGIIJSA-N
MW443.52 g/mol
LogP3.17
Rot. Bonds3

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

4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (PubChem CID 54632942) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
PubChem CID54632942
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C
InChIInChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1
InChIKeyNMVKSNPKIBDAFP-PONJGIIJSA-N
XLogP3.17
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
CID 54632946
N-[(4S,7R,8S)-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 54632728
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
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
CID 54637026
4-fluoro-N-[(4S,7S,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-14-yl]benzamide
CID 54636391
1-(1,3-benzodioxol-5-yl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54636842
1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54634694
1-(3,5-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54635989
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide
CID 54632281
1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
CID 54632557
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide
CID 54634484
4-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-15-yl]benzamide
CID 54632521

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (CID 54632942) is 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H](C)NC[C@@H]1C.
What is the InChIKey of 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
The InChIKey is NMVKSNPKIBDAFP-PONJGIIJSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1.
What are the key properties of 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?
4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide has a molecular weight of 443.52 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is sourced from PubChem (CID 54632942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).