2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide

C25H23F2N3O3 — CID 122588588

IUPAC2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1N=C(c2c(F)cccc2F)c2cc(OC)ccc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
InChIKeyQDPGWGQWPZJTJP-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.76
Rot. Bonds5

About 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide

2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide (PubChem CID 122588588) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide
PubChem CID122588588
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1N=C(c2c(F)cccc2F)c2cc(OC)ccc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31)
InChIKeyQDPGWGQWPZJTJP-UHFFFAOYSA-N
XLogP3.76
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide?
The IUPAC name of 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide (CID 122588588) is 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide?
The canonical SMILES for 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide is CCNC(=O)CC1N=C(c2c(F)cccc2F)c2cc(OC)ccc2-c2cn(C)c(=O)cc21.
What is the InChIKey of 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide?
The InChIKey is QDPGWGQWPZJTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-4-28-22(31)12-21-16-11-23(32)30(2)13-18(16)15-9-8-14(33-3)10-17(15)25(29-21)24-19(26)6-5-7-20(24)27/h5-11,13,21H,4,12H2,1-3H3,(H,28,31).
What are the key properties of 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide?
2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide has a molecular weight of 451.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,6-difluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]-N-ethylacetamide is sourced from PubChem (CID 122588588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).