(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine

C23H25FN4O2S — CID 71255841

IUPAC(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3C[C@@H](N)[C@H](F)C3)c2c1
InChIInChI=1S/C23H25FN4O2S/c1-15-6-7-20-17(10-15)21(28-13-18(24)19(25)14-28)11-23(26-20)27-8-9-31(29,30)22-5-3-2-4-16(22)12-27/h2-7,10-11,18-19H,8-9,12-14,25H2,1H3/t18-,19-/m1/s1
InChIKeyFBULNEGSGZTLQE-RTBURBONSA-N
MW440.54 g/mol
LogP2.82
Rot. Bonds2

About (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine

(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine (PubChem CID 71255841) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
PubChem CID71255841
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3C[C@@H](N)[C@H](F)C3)c2c1
InChIInChI=1S/C23H25FN4O2S/c1-15-6-7-20-17(10-15)21(28-13-18(24)19(25)14-28)11-23(26-20)27-8-9-31(29,30)22-5-3-2-4-16(22)12-27/h2-7,10-11,18-19H,8-9,12-14,25H2,1H3/t18-,19-/m1/s1
InChIKeyFBULNEGSGZTLQE-RTBURBONSA-N
XLogP2.82
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine with MolForge

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Related Compounds

1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255503
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol
CID 71262218
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
CID 71255189
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 160552272
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255505
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine?
The IUPAC name of (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine (CID 71255841) is (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine.
What is the SMILES notation for (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine?
The canonical SMILES for (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N3C[C@@H](N)[C@H](F)C3)c2c1.
What is the InChIKey of (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine?
The InChIKey is FBULNEGSGZTLQE-RTBURBONSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15-6-7-20-17(10-15)21(28-13-18(24)19(25)14-28)11-23(26-20)27-8-9-31(29,30)22-5-3-2-4-16(22)12-27/h2-7,10-11,18-19H,8-9,12-14,25H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine?
(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine has a molecular weight of 440.54 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine is sourced from PubChem (CID 71255841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).