7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C16H16ClN3O3S — CID 145231011

IUPAC7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N(C)CCO2
InChIInChI=1S/C16H16ClN3O3S/c1-20-5-6-23-15-12(16(20)21)8-11(9-18-15)19-24-14-7-10(17)3-4-13(14)22-2/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyDSLHSVMALSKAKL-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.33
Rot. Bonds4

About 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 145231011) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID145231011
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N(C)CCO2
InChIInChI=1S/C16H16ClN3O3S/c1-20-5-6-23-15-12(16(20)21)8-11(9-18-15)19-24-14-7-10(17)3-4-13(14)22-2/h3-4,7-9,19H,5-6H2,1-2H3
InChIKeyDSLHSVMALSKAKL-UHFFFAOYSA-N
XLogP3.33
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 145231011) is 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is COc1ccc(Cl)cc1SNc1cnc2c(c1)C(=O)N(C)CCO2.
What is the InChIKey of 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is DSLHSVMALSKAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-20-5-6-23-15-12(16(20)21)8-11(9-18-15)19-24-14-7-10(17)3-4-13(14)22-2/h3-4,7-9,19H,5-6H2,1-2H3.
What are the key properties of 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 365.84 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-methoxyphenyl)sulfanylamino]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 145231011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).