ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate

C22H22FNO6S — CID 70800616

IUPACethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(O)CCCN3S(C)(=O)=O
InChIInChI=1S/C22H22FNO6S/c1-3-29-22(26)20-16-11-15-17(24(31(2,27)28)10-4-5-18(15)25)12-19(16)30-21(20)13-6-8-14(23)9-7-13/h6-9,11-12,18,25H,3-5,10H2,1-2H3
InChIKeyBQPIQTZDBNDKKQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.01
Rot. Bonds4

About ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate

ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate (PubChem CID 70800616) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
PubChem CID70800616
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Nameethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(O)CCCN3S(C)(=O)=O
InChIInChI=1S/C22H22FNO6S/c1-3-29-22(26)20-16-11-15-17(24(31(2,27)28)10-4-5-18(15)25)12-19(16)30-21(20)13-6-8-14(23)9-7-13/h6-9,11-12,18,25H,3-5,10H2,1-2H3
InChIKeyBQPIQTZDBNDKKQ-UHFFFAOYSA-N
XLogP4.01
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
CID 70800642
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 118241981
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
ethyl 15-(4-fluorophenyl)-2-methylidene-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;ethyl 15-(4-fluorophenyl)-2-methyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxylate;15-(4-fluorophenyl)-N,2-dimethyl-10-methylsulfonyl-14-oxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,15,17-heptaene-16-carboxamide
CID 159889941
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
1-[4-cyclopropyl-8-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepin-7-yl]-N-methylethenamine
CID 121481087
5-(4-fluorophenyl)-15-methylsulfonyl-N-(trideuteriomethyl)-4-oxa-15-azatetracyclo[7.6.0.03,7.010,12]pentadeca-1(9),2,5,7-tetraene-6-carboxamide
CID 88981652
8-(4-fluorophenyl)-7-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-3,7-dicarboxamide
CID 121481130
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-4-prop-2-enyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330363
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate (CID 70800616) is ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(O)CCCN3S(C)(=O)=O.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate?
The InChIKey is BQPIQTZDBNDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-3-29-22(26)20-16-11-15-17(24(31(2,27)28)10-4-5-18(15)25)12-19(16)30-21(20)13-6-8-14(23)9-7-13/h6-9,11-12,18,25H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate?
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate is sourced from PubChem (CID 70800616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).