4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide

C28H29ClFN3O5 — CID 154954301

IUPAC4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
SMILESCOC(C)CC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C)OC2
InChIInChI=1S/C28H29ClFN3O5/c1-15(37-3)11-23(28(36)32-20-7-4-17(5-8-20)27(31)35)33-13-19-14-38-16(2)10-18-6-9-22(29)26(30)25(18)21(19)12-24(33)34/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyVFDYKGWNHTVLSW-UHFFFAOYSA-N
MW542.01 g/mol
LogP4.47
Rot. Bonds7

About 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide

4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide (PubChem CID 154954301) has the molecular formula C28H29ClFN3O5 and a molecular weight of 542.01 g/mol. Its IUPAC name is 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
PubChem CID154954301
Molecular FormulaC28H29ClFN3O5
Molecular Weight542.01 g/mol
Exact Mass541.18
IUPAC Name4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide
SMILESCOC(C)CC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C)OC2
InChIInChI=1S/C28H29ClFN3O5/c1-15(37-3)11-23(28(36)32-20-7-4-17(5-8-20)27(31)35)33-13-19-14-38-16(2)10-18-6-9-22(29)26(30)25(18)21(19)12-24(33)34/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H2,31,35)(H,32,36)
InChIKeyVFDYKGWNHTVLSW-UHFFFAOYSA-N
XLogP4.47
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[15-chloro-16-fluoro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]butanoylamino]benzamide
CID 154954476
4-[(3S,5R)-3-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-6,6-difluoro-5-methoxy-2-oxohexyl]benzamide
CID 165032878
tert-butyl (4S)-2-[(10S)-15-chloro-4-oxo-10-(trifluoromethyl)-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxypentanoate
CID 147185011
2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
CID 154954252
2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide
CID 142296000
4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
CID 154959596
4-[2-(15-chloro-9,10-dimethyl-4-oxo-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)butanoylamino]-2-fluorobenzamide
CID 154962421
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
4-[[(2S)-2-(3-chloro-4-fluorophenoxy)propanoyl]amino]benzamide
CID 7751173
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
tert-butyl 4-[2-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoate
CID 118877957
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
CID 164984803

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide?
The IUPAC name of 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide (CID 154954301) is 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide?
The canonical SMILES for 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide is COC(C)CC(C(=O)Nc1ccc(C(N)=O)cc1)n1cc2c(cc1=O)-c1c(ccc(Cl)c1F)CC(C)OC2.
What is the InChIKey of 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide?
The InChIKey is VFDYKGWNHTVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O5/c1-15(37-3)11-23(28(36)32-20-7-4-17(5-8-20)27(31)35)33-13-19-14-38-16(2)10-18-6-9-22(29)26(30)25(18)21(19)12-24(33)34/h4-9,12-13,15-16,23H,10-11,14H2,1-3H3,(H2,31,35)(H,32,36).
What are the key properties of 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide?
4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide has a molecular weight of 542.01 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(15-chloro-16-fluoro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl)-4-methoxypentanoyl]amino]benzamide is sourced from PubChem (CID 154954301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).