2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide

C21H21FN2O5S — CID 88981488

IUPAC2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
SMILESCONC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-28-23-21(25)19-16-11-14-5-3-4-10-24(30(2,26)27)17(14)12-18(16)29-20(19)13-6-8-15(22)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,25)
InChIKeyYKALMWGCCMHDQF-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.63
Rot. Bonds4

About 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide

2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide (PubChem CID 88981488) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
PubChem CID88981488
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide
SMILESCONC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O
InChIInChI=1S/C21H21FN2O5S/c1-28-23-21(25)19-16-11-14-5-3-4-10-24(30(2,26)27)17(14)12-18(16)29-20(19)13-6-8-15(22)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,25)
InChIKeyYKALMWGCCMHDQF-UHFFFAOYSA-N
XLogP3.63
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide (CID 88981488) is 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide is CONC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide?
The InChIKey is YKALMWGCCMHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-28-23-21(25)19-16-11-14-5-3-4-10-24(30(2,26)27)17(14)12-18(16)29-20(19)13-6-8-15(22)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide?
2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methoxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxamide is sourced from PubChem (CID 88981488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).