(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid

C22H24N2O4S — CID 146079395

IUPAC(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid
SMILESCN(C)CCC[C@H]1c2ccccc2Sc2ccccc2[C@@H]1C#N.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2S.C2H2O4/c1-22(2)13-7-10-15-16-8-3-5-11-19(16)23-20-12-6-4-9-17(20)18(15)14-21;3-1(4)2(5)6/h3-6,8-9,11-12,15,18H,7,10,13H2,1-2H3;(H,3,4)(H,5,6)/t15-,18+;/m0./s1
InChIKeyYNWDETZEXVPRAI-QVNYQEOOSA-N
MW412.51 g/mol
LogP4.04
Rot. Bonds4

About (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid

(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid (PubChem CID 146079395) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid
PubChem CID146079395
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid
SMILESCN(C)CCC[C@H]1c2ccccc2Sc2ccccc2[C@@H]1C#N.O=C(O)C(=O)O
InChIInChI=1S/C20H22N2S.C2H2O4/c1-22(2)13-7-10-15-16-8-3-5-11-19(16)23-20-12-6-4-9-17(20)18(15)14-21;3-1(4)2(5)6/h3-6,8-9,11-12,15,18H,7,10,13H2,1-2H3;(H,3,4)(H,5,6)/t15-,18+;/m0./s1
InChIKeyYNWDETZEXVPRAI-QVNYQEOOSA-N
XLogP4.04
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid?
The IUPAC name of (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid (CID 146079395) is (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid.
What is the SMILES notation for (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid?
The canonical SMILES for (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid is CN(C)CCC[C@H]1c2ccccc2Sc2ccccc2[C@@H]1C#N.O=C(O)C(=O)O.
What is the InChIKey of (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid?
The InChIKey is YNWDETZEXVPRAI-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H22N2S.C2H2O4/c1-22(2)13-7-10-15-16-8-3-5-11-19(16)23-20-12-6-4-9-17(20)18(15)14-21;3-1(4)2(5)6/h3-6,8-9,11-12,15,18H,7,10,13H2,1-2H3;(H,3,4)(H,5,6)/t15-,18+;/m0./s1.
What are the key properties of (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid?
(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid has a molecular weight of 412.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid is sourced from PubChem (CID 146079395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).