3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride

C37H37ClF4N4O4S2 — CID 158595380

About 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride

3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride (PubChem CID 158595380) has the molecular formula C37H37ClF4N4O4S2 and a molecular weight of 777.31 g/mol. Its IUPAC name is 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
• PubChem CID: 158595380
• Molecular Formula: C37H37ClF4N4O4S2
• Molecular Weight: 777.31 g/mol
• Exact Mass: 776.19
• IUPAC Name: 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O.Cl.NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O
• InChI: InChI=1S/C21H22F2N2O3S.C16H14F2N2OS.ClH/c1-21(2,3)28-20(27)24-16-12-29-18-7-5-4-6-17(18)25(19(16)26)11-13-8-14(22)10-15(23)9-13;17-11-5-10(6-12(18)7-11)8-20-14-3-1-2-4-15(14)22-9-13(19)16(20)21;/h4-10,16H,11-12H2,1-3H3,(H,24,27);1-7,13H,8-9,19H2;1H
• InChIKey: IHSKSTQJKLWLDB-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.31
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride?

The IUPAC name of 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride (CID 158595380) is 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride.

What is the SMILES notation for 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride?

The canonical SMILES for 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O.Cl.NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O.

What is the InChIKey of 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride?

The InChIKey is IHSKSTQJKLWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3S.C16H14F2N2OS.ClH/c1-21(2,3)28-20(27)24-16-12-29-18-7-5-4-6-17(18)25(19(16)26)11-13-8-14(22)10-15(23)9-13;17-11-5-10(6-12(18)7-11)8-20-14-3-1-2-4-15(14)22-9-13(19)16(20)21;/h4-10,16H,11-12H2,1-3H3,(H,24,27);1-7,13H,8-9,19H2;1H.

What are the key properties of 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride?

3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride has a molecular weight of 777.31 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3,5-difluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;tert-butyl N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 158595380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).