(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide

C23H23FN2O5S — CID 69191034

IUPAC(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OC1(CC1)CN3S(C)(=O)=O
InChIInChI=1S/C23H23FN2O5S/c1-13-16-10-17-19(11-18(16)26(32(3,28)29)12-23(31-13)8-9-23)30-21(20(17)22(27)25-2)14-4-6-15(24)7-5-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyPIDBXHZRDRHTMU-ZDUSSCGKSA-N
MW458.51 g/mol
LogP3.99
Rot. Bonds3

About (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide

(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 69191034) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound Name(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID69191034
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OC1(CC1)CN3S(C)(=O)=O
InChIInChI=1S/C23H23FN2O5S/c1-13-16-10-17-19(11-18(16)26(32(3,28)29)12-23(31-13)8-9-23)30-21(20(17)22(27)25-2)14-4-6-15(24)7-5-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyPIDBXHZRDRHTMU-ZDUSSCGKSA-N
XLogP3.99
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide with MolForge

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Related Compounds

(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 57330658
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,4,5-trimethyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][1,4]benzodiazepine-7-carboxamide
CID 57330482
ethyl 5-methyl-8-(4-methylphenyl)-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 118241981
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-2-(methylsulfonylmethyl)-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 70800874
(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
N,5-dimethyl-8-(4-methylphenyl)-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxamide
CID 160685392
2-[4-(4-fluorophenoxy)phenyl]-N,5-dimethyl-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
CID 57330361
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

Frequently Asked Questions

What is the IUPAC name of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of (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) is (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OC1(CC1)CN3S(C)(=O)=O.
What is the InChIKey of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is PIDBXHZRDRHTMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c1-13-16-10-17-19(11-18(16)26(32(3,28)29)12-23(31-13)8-9-23)30-21(20(17)22(27)25-2)14-4-6-15(24)7-5-14/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,27)/t13-/m0/s1.
What are the key properties of (5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide?
(5S)-8-(4-fluorophenyl)-N,5-dimethyl-1-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.99, 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-methylsulfonylspiro[2,5-dihydrofuro[3,2-h][4,1]benzoxazepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 69191034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).