N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen

C25H25F2N3O3 — CID 142346542

IUPACN-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2cc(OC)c(F)cc2-c2cn(C)c(=O)cc21.[H][H]
InChIInChI=1S/C25H23F2N3O3.H2/c1-4-28-23(31)12-21-17-11-24(32)30(2)13-19(17)16-9-20(27)22(33-3)10-18(16)25(29-21)14-5-7-15(26)8-6-14;/h5-11,13,21H,4,12H2,1-3H3,(H,28,31);1H/t21-;/m0./s1
InChIKeyPEEVCNMVQZPIPZ-BOXHHOBZSA-N
MW453.49 g/mol
LogP4.00
Rot. Bonds5

About N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen

N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen (PubChem CID 142346542) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound NameN-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
PubChem CID142346542
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC NameN-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2cc(OC)c(F)cc2-c2cn(C)c(=O)cc21.[H][H]
InChIInChI=1S/C25H23F2N3O3.H2/c1-4-28-23(31)12-21-17-11-24(32)30(2)13-19(17)16-9-20(27)22(33-3)10-18(16)25(29-21)14-5-7-15(26)8-6-14;/h5-11,13,21H,4,12H2,1-3H3,(H,28,31);1H/t21-;/m0./s1
InChIKeyPEEVCNMVQZPIPZ-BOXHHOBZSA-N
XLogP4.00
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 134514610
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514167
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,4-dihydropyrazolo[3,4-d][2]benzazepin-4-yl]-N-ethylacetamide
CID 123680427
2-[7-(4-chlorophenyl)-5,13-dimethyl-12-oxo-4,5,8,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,7,10-pentaen-9-yl]acetic acid
CID 126673030
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
CID 139484616
(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
CID 139484853
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen?
The IUPAC name of N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen (CID 142346542) is N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen.
What is the SMILES notation for N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen?
The canonical SMILES for N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen is CCNC(=O)C[C@@H]1N=C(c2ccc(F)cc2)c2cc(OC)c(F)cc2-c2cn(C)c(=O)cc21.[H][H].
What is the InChIKey of N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen?
The InChIKey is PEEVCNMVQZPIPZ-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H23F2N3O3.H2/c1-4-28-23(31)12-21-17-11-24(32)30(2)13-19(17)16-9-20(27)22(33-3)10-18(16)25(29-21)14-5-7-15(26)8-6-14;/h5-11,13,21H,4,12H2,1-3H3,(H,28,31);1H/t21-;/m0./s1.
What are the key properties of N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen?
N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen has a molecular weight of 453.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 142346542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).