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

C22H21FN2O4 — CID 69191527

IUPACmethyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(=O)OC
InChIInChI=1S/C22H21FN2O4/c1-24-21(26)19-16-11-14-5-3-4-10-25(22(27)28-2)17(14)12-18(16)29-20(19)13-6-8-15(23)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26)
InChIKeyCADFUGGDPYDVHA-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.51
Rot. Bonds2

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

methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate (PubChem CID 69191527) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate
PubChem CID69191527
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(=O)OC
InChIInChI=1S/C22H21FN2O4/c1-24-21(26)19-16-11-14-5-3-4-10-25(22(27)28-2)17(14)12-18(16)29-20(19)13-6-8-15(23)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26)
InChIKeyCADFUGGDPYDVHA-UHFFFAOYSA-N
XLogP4.51
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate (CID 69191527) is methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(=O)OC.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate?
The InChIKey is CADFUGGDPYDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-24-21(26)19-16-11-14-5-3-4-10-25(22(27)28-2)17(14)12-18(16)29-20(19)13-6-8-15(23)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,24,26).
What are the key properties of methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate?
methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-(methylcarbamoyl)-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-9-carboxylate is sourced from PubChem (CID 69191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).