[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C21H21FN2O4S — CID 7848515

IUPAC[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20(26)23-10-8-14-2-5-16(22)6-3-14)28-21(27)15-4-7-18-17(12-15)24-19(25)9-11-29-18/h2-7,12-13H,8-11H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyYWFOZBRFBLDNKG-CYBMUJFWSA-N
MW416.47 g/mol
LogP3.16
Rot. Bonds6

About [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848515) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848515
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4S/c1-13(20(26)23-10-8-14-2-5-16(22)6-3-14)28-21(27)15-4-7-18-17(12-15)24-19(25)9-11-29-18/h2-7,12-13H,8-11H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyYWFOZBRFBLDNKG-CYBMUJFWSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848354
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848105
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848447
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239079
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506007

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848515) is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CCS2)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is YWFOZBRFBLDNKG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-13(20(26)23-10-8-14-2-5-16(22)6-3-14)28-21(27)15-4-7-18-17(12-15)24-19(25)9-11-29-18/h2-7,12-13H,8-11H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).