2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide

C28H27ClFN5O4 — CID 121247976

IUPAC2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(CF)NC2=O
InChIInChI=1S/C28H27ClFN5O4/c1-34-14-17-10-19(5-6-24(17)33-34)31-28(38)25(7-8-39-2)35-15-23-22(12-26(35)36)21-11-18(29)4-3-16(21)9-20(13-30)32-27(23)37/h3-6,10-12,14-15,20,25H,7-9,13H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyWTECJQOPSGZRRS-UHFFFAOYSA-N
MW552.01 g/mol
LogP3.90
Rot. Bonds7

About 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide

2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide (PubChem CID 121247976) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide.

Molecular Properties

Compound Name2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
PubChem CID121247976
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide
SMILESCOCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(CF)NC2=O
InChIInChI=1S/C28H27ClFN5O4/c1-34-14-17-10-19(5-6-24(17)33-34)31-28(38)25(7-8-39-2)35-15-23-22(12-26(35)36)21-11-18(29)4-3-16(21)9-20(13-30)32-27(23)37/h3-6,10-12,14-15,20,25H,7-9,13H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyWTECJQOPSGZRRS-UHFFFAOYSA-N
XLogP3.90
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The IUPAC name of 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide (CID 121247976) is 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide.
What is the SMILES notation for 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The canonical SMILES for 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide is COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(CF)NC2=O.
What is the InChIKey of 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
The InChIKey is WTECJQOPSGZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-34-14-17-10-19(5-6-24(17)33-34)31-28(38)25(7-8-39-2)35-15-23-22(12-26(35)36)21-11-18(29)4-3-16(21)9-20(13-30)32-27(23)37/h3-6,10-12,14-15,20,25H,7-9,13H2,1-2H3,(H,31,38)(H,32,37).
What are the key properties of 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide?
2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide has a molecular weight of 552.01 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-chloro-10-(fluoromethyl)-4,8-dioxo-5,9-diazatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-methoxy-N-(2-methylindazol-5-yl)butanamide is sourced from PubChem (CID 121247976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).