4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol

C22H23ClN4O3S — CID 71262209

IUPAC4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol
SMILESNC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(Cl)cc23)CC1O
InChIInChI=1S/C22H23ClN4O3S/c23-15-5-6-18-16(9-15)19(27-12-17(24)20(28)13-27)10-22(25-18)26-7-8-31(29,30)21-4-2-1-3-14(21)11-26/h1-6,9-10,17,20,28H,7-8,11-13,24H2
InChIKeyCKHIVPFKFJBERU-UHFFFAOYSA-N
MW458.97 g/mol
LogP2.19
Rot. Bonds2

About 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol

4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol (PubChem CID 71262209) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol
PubChem CID71262209
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol
SMILESNC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(Cl)cc23)CC1O
InChIInChI=1S/C22H23ClN4O3S/c23-15-5-6-18-16(9-15)19(27-12-17(24)20(28)13-27)10-22(25-18)26-7-8-31(29,30)21-4-2-1-3-14(21)11-26/h1-6,9-10,17,20,28H,7-8,11-13,24H2
InChIKeyCKHIVPFKFJBERU-UHFFFAOYSA-N
XLogP2.19
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol (CID 71262209) is 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol is NC1CN(c2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(Cl)cc23)CC1O.
What is the InChIKey of 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol?
The InChIKey is CKHIVPFKFJBERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c23-15-5-6-18-16(9-15)19(27-12-17(24)20(28)13-27)10-22(25-18)26-7-8-31(29,30)21-4-2-1-3-14(21)11-26/h1-6,9-10,17,20,28H,7-8,11-13,24H2.
What are the key properties of 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol?
4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol has a molecular weight of 458.97 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71262209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).