(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

C21H21FN2O5S — CID 57330658

IUPAC(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OCCN3S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-12-15-10-16-18(11-17(15)24(8-9-28-12)30(3,26)27)29-20(19(16)21(25)23-2)13-4-6-14(22)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyJCAVFAXJSKCARJ-LBPRGKRZSA-N
MW432.47 g/mol
LogP3.46
Rot. Bonds3

About (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide

(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (PubChem CID 57330658) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
PubChem CID57330658
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OCCN3S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-12-15-10-16-18(11-17(15)24(8-9-28-12)30(3,26)27)29-20(19(16)21(25)23-2)13-4-6-14(22)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyJCAVFAXJSKCARJ-LBPRGKRZSA-N
XLogP3.46
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392
8-(4-fluorophenyl)-N,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
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
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
CID 69191034
8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800874
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
3-(cyanomethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57331113
(3S,5S)-8-(4-fluorophenyl)-N,5-dimethyl-3-[[(S)-methylsulfinyl]methyl]-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801041
(3S,5S)-3-(dimethylphosphorylmethyl)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70801045
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
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
(3R,5S)-8-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-1-methylsulfonyl-3-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800873

Frequently Asked Questions

What is the IUPAC name of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The IUPAC name of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide (CID 57330658) is (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide.
What is the SMILES notation for (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The canonical SMILES for (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OCCN3S(C)(=O)=O.
What is the InChIKey of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
The InChIKey is JCAVFAXJSKCARJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-12-15-10-16-18(11-17(15)24(8-9-28-12)30(3,26)27)29-20(19(16)21(25)23-2)13-4-6-14(22)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide?
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide is sourced from PubChem (CID 57330658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).