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

C27H27ClFN3O4 — CID 154962421

IUPAC4-[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
SMILESCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C)C(C)O2
InChIInChI=1S/C27H27ClFN3O4/c1-4-23(27(35)31-18-7-8-19(26(30)34)22(29)11-18)32-13-24-21(12-25(32)33)20-10-17(28)6-5-16(20)9-14(2)15(3)36-24/h5-8,10-15,23H,4,9H2,1-3H3,(H2,30,34)(H,31,35)
InChIKeyXNWHHJBRGPGALC-UHFFFAOYSA-N
MW511.98 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 154962421) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID154962421
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name4-[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
SMILESCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C)C(C)O2
InChIInChI=1S/C27H27ClFN3O4/c1-4-23(27(35)31-18-7-8-19(26(30)34)22(29)11-18)32-13-24-21(12-25(32)33)20-10-17(28)6-5-16(20)9-14(2)15(3)36-24/h5-8,10-15,23H,4,9H2,1-3H3,(H2,30,34)(H,31,35)
InChIKeyXNWHHJBRGPGALC-UHFFFAOYSA-N
XLogP4.96
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C)C(C)O2.
What is the InChIKey of 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?
The InChIKey is XNWHHJBRGPGALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-4-23(27(35)31-18-7-8-19(26(30)34)22(29)11-18)32-13-24-21(12-25(32)33)20-10-17(28)6-5-16(20)9-14(2)15(3)36-24/h5-8,10-15,23H,4,9H2,1-3H3,(H2,30,34)(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 511.98 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154962421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).