4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

C23H26N4O4S — CID 71255147

IUPAC4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccc(O)cc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H26N4O4S/c1-15-2-4-19-18(8-15)20(25-12-23(24)13-31-14-23)10-22(26-19)27-6-7-32(29,30)21-5-3-17(28)9-16(21)11-27/h2-5,8-10,28H,6-7,11-14,24H2,1H3,(H,25,26)
InChIKeyFSPFIIWDADZZAR-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.18
Rot. Bonds4

About 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol

4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (PubChem CID 71255147) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.

Molecular Properties

Compound Name4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
PubChem CID71255147
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccc(O)cc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C23H26N4O4S/c1-15-2-4-19-18(8-15)20(25-12-23(24)13-31-14-23)10-22(26-19)27-6-7-32(29,30)21-5-3-17(28)9-16(21)11-27/h2-5,8-10,28H,6-7,11-14,24H2,1H3,(H,25,26)
InChIKeyFSPFIIWDADZZAR-UHFFFAOYSA-N
XLogP2.18
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The IUPAC name of 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol (CID 71255147) is 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol.
What is the SMILES notation for 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The canonical SMILES for 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is Cc1ccc2nc(N3CCS(=O)(=O)c4ccc(O)cc4C3)cc(NCC3(N)COC3)c2c1.
What is the InChIKey of 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
The InChIKey is FSPFIIWDADZZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-15-2-4-19-18(8-15)20(25-12-23(24)13-31-14-23)10-22(26-19)27-6-7-32(29,30)21-5-3-17(28)9-16(21)11-27/h2-5,8-10,28H,6-7,11-14,24H2,1H3,(H,25,26).
What are the key properties of 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol?
4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol has a molecular weight of 454.55 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinolin-2-yl]-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol is sourced from PubChem (CID 71255147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).