(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid

C25H24FN3O5S — CID 176925509

IUPAC(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid
SMILESC/C=C1/c2cc(CS(C)(=O)=O)c(C(=O)O)cc2N(c2ncc(C)cc2F)Cc2c[nH]c(C(C)=O)c21
InChIInChI=1S/C25H24FN3O5S/c1-5-17-19-7-15(12-35(4,33)34)18(25(31)32)8-21(19)29(24-20(26)6-13(2)9-28-24)11-16-10-27-23(14(3)30)22(16)17/h5-10,27H,11-12H2,1-4H3,(H,31,32)/b17-5-
InChIKeyFQWYSFQUIFOJAK-ZWSORDCHSA-N
MW497.55 g/mol
LogP4.41
Rot. Bonds5

About (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid

(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid (PubChem CID 176925509) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid
PubChem CID176925509
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC Name(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid
SMILESC/C=C1/c2cc(CS(C)(=O)=O)c(C(=O)O)cc2N(c2ncc(C)cc2F)Cc2c[nH]c(C(C)=O)c21
InChIInChI=1S/C25H24FN3O5S/c1-5-17-19-7-15(12-35(4,33)34)18(25(31)32)8-21(19)29(24-20(26)6-13(2)9-28-24)11-16-10-27-23(14(3)30)22(16)17/h5-10,27H,11-12H2,1-4H3,(H,31,32)/b17-5-
InChIKeyFQWYSFQUIFOJAK-ZWSORDCHSA-N
XLogP4.41
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxylic acid
CID 142572767
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166177147
8-(3,5-difluoro-2-pyridinyl)-N-[11-[(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 166968321
N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 166177151
8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-5,15-dimethyl-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 178028787
8-(3,5-difluoro-2-pyridinyl)-15-methyl-N-[5-[[5-[2-[(2S)-2-[(4R)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,2-oxazol-3-yl]oxy]pentyl]-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 166968349
9-[(5S)-13-(3,5-difluoro-2-pyridinyl)-20-methyl-5-methylsulfonyl-9,19-dioxo-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaen-8-yl]nonanal
CID 178028744
8-acetyl-12-(3,5-difluoro-2-pyridinyl)-5-(1H-imidazol-2-ylsulfonyl)-19-methyl-5,8,12,16,19-pentazapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),10,14,17(21)-hexaen-18-one
CID 178028751
8-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2R,4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
CID 158482065
2-(2-fluorophenyl)-5-methylpyridine-3-carboxylic acid
CID 83918520
8-(5-fluoropyrimidin-2-yl)-15-methyl-4-(methylsulfonylmethyl)-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaen-14-one
CID 118863418
6-(3-aminopropyl)-11-(3,5-difluoro-2-pyridinyl)-18-methyl-6,11,15,18-tetrazapentacyclo[11.6.1.02,10.04,8.016,20]icosa-1(19),2(10),3,8,13,16(20)-hexaene-7,17-dione
CID 178028635

Frequently Asked Questions

What is the IUPAC name of (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid?
The IUPAC name of (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid (CID 176925509) is (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid.
What is the SMILES notation for (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid?
The canonical SMILES for (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid is C/C=C1/c2cc(CS(C)(=O)=O)c(C(=O)O)cc2N(c2ncc(C)cc2F)Cc2c[nH]c(C(C)=O)c21.
What is the InChIKey of (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid?
The InChIKey is FQWYSFQUIFOJAK-ZWSORDCHSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-5-17-19-7-15(12-35(4,33)34)18(25(31)32)8-21(19)29(24-20(26)6-13(2)9-28-24)11-16-10-27-23(14(3)30)22(16)17/h5-10,27H,11-12H2,1-4H3,(H,31,32)/b17-5-.
What are the key properties of (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid?
(10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-1-acetyl-10-ethylidene-5-(3-fluoro-5-methyl-2-pyridinyl)-8-(methylsulfonylmethyl)-2,4-dihydropyrrolo[3,4-c][1]benzazepine-7-carboxylic acid is sourced from PubChem (CID 176925509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).