7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid

C16H22ClN3O5S — CID 14098494

IUPAC7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
SMILESCc1nc2c(cc1Cl)C(=S)N(C)CC(CCN(C)C)O2.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClN3OS.C2H2O4/c1-9-12(15)7-11-13(16-9)19-10(5-6-17(2)3)8-18(4)14(11)20;3-1(4)2(5)6/h7,10H,5-6,8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyFLDPANLSLIJDAJ-UHFFFAOYSA-N
MW403.89 g/mol
LogP1.52
Rot. Bonds3

About 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid

7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid (PubChem CID 14098494) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid.

Molecular Properties

Compound Name7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
PubChem CID14098494
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Name7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid
SMILESCc1nc2c(cc1Cl)C(=S)N(C)CC(CCN(C)C)O2.O=C(O)C(=O)O
InChIInChI=1S/C14H20ClN3OS.C2H2O4/c1-9-12(15)7-11-13(16-9)19-10(5-6-17(2)3)8-18(4)14(11)20;3-1(4)2(5)6/h7,10H,5-6,8H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyFLDPANLSLIJDAJ-UHFFFAOYSA-N
XLogP1.52
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The IUPAC name of 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid (CID 14098494) is 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid.
What is the SMILES notation for 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The canonical SMILES for 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid is Cc1nc2c(cc1Cl)C(=S)N(C)CC(CCN(C)C)O2.O=C(O)C(=O)O.
What is the InChIKey of 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
The InChIKey is FLDPANLSLIJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS.C2H2O4/c1-9-12(15)7-11-13(16-9)19-10(5-6-17(2)3)8-18(4)14(11)20;3-1(4)2(5)6/h7,10H,5-6,8H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid?
7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid has a molecular weight of 403.89 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(dimethylamino)ethyl]-4,8-dimethyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione;oxalic acid is sourced from PubChem (CID 14098494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).