(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one

C14H17N3OS — CID 162467599

IUPAC(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one
SMILESCN[C@H]1CSc2cc3c(ccn3C)cc2N(C)C1=O
InChIInChI=1S/C14H17N3OS/c1-15-10-8-19-13-7-11-9(4-5-16(11)2)6-12(13)17(3)14(10)18/h4-7,10,15H,8H2,1-3H3/t10-/m0/s1
InChIKeyUQTQRMKWBPUMMS-JTQLQIEISA-N
MW275.38 g/mol
LogP1.83
Rot. Bonds1

About (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one

(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one (PubChem CID 162467599) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one.

Molecular Properties

Compound Name(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one
PubChem CID162467599
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one
SMILESCN[C@H]1CSc2cc3c(ccn3C)cc2N(C)C1=O
InChIInChI=1S/C14H17N3OS/c1-15-10-8-19-13-7-11-9(4-5-16(11)2)6-12(13)17(3)14(10)18/h4-7,10,15H,8H2,1-3H3/t10-/m0/s1
InChIKeyUQTQRMKWBPUMMS-JTQLQIEISA-N
XLogP1.83
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one?
The IUPAC name of (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one (CID 162467599) is (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one.
What is the SMILES notation for (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one?
The canonical SMILES for (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one is CN[C@H]1CSc2cc3c(ccn3C)cc2N(C)C1=O.
What is the InChIKey of (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one?
The InChIKey is UQTQRMKWBPUMMS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3OS/c1-15-10-8-19-13-7-11-9(4-5-16(11)2)6-12(13)17(3)14(10)18/h4-7,10,15H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one?
(3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one has a molecular weight of 275.38 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,7-dimethyl-3-(methylamino)-3,4-dihydropyrrolo[3,2-h][1,5]benzothiazepin-2-one is sourced from PubChem (CID 162467599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).