N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine

C22H27FN4O2S — CID 71255204

IUPACN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(F)CN)c2c1
InChIInChI=1S/C22H27FN4O2S/c1-15-6-7-19-18(10-15)20(25-13-17(23)12-24)11-22(26-19)27-8-9-30(28,29)21-5-3-2-4-16(21)14-27/h2-7,10-11,17,28-29H,8-9,12-14,24H2,1H3,(H,25,26)
InChIKeySAZLULAHUJEQSP-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.38
Rot. Bonds5

About N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine

N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine (PubChem CID 71255204) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine
PubChem CID71255204
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine
SMILESCc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(F)CN)c2c1
InChIInChI=1S/C22H27FN4O2S/c1-15-6-7-19-18(10-15)20(25-13-17(23)12-24)11-22(26-19)27-8-9-30(28,29)21-5-3-2-4-16(21)14-27/h2-7,10-11,17,28-29H,8-9,12-14,24H2,1H3,(H,25,26)
InChIKeySAZLULAHUJEQSP-UHFFFAOYSA-N
XLogP4.38
TPSA94.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine?
The IUPAC name of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine (CID 71255204) is N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine.
What is the SMILES notation for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine?
The canonical SMILES for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine is Cc1ccc2nc(N3CCS(O)(O)c4ccccc4C3)cc(NCC(F)CN)c2c1.
What is the InChIKey of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine?
The InChIKey is SAZLULAHUJEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-15-6-7-19-18(10-15)20(25-13-17(23)12-24)11-22(26-19)27-8-9-30(28,29)21-5-3-2-4-16(21)14-27/h2-7,10-11,17,28-29H,8-9,12-14,24H2,1H3,(H,25,26).
What are the key properties of N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine?
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine has a molecular weight of 430.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2-fluoropropane-1,3-diamine is sourced from PubChem (CID 71255204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).