2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione

C15H15ClN2OS — CID 21271420

IUPAC2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione
SMILESCN1CC(CCCl)Oc2cc3cnccc3cc2C1=S
InChIInChI=1S/C15H15ClN2OS/c1-18-9-12(2-4-16)19-14-7-11-8-17-5-3-10(11)6-13(14)15(18)20/h3,5-8,12H,2,4,9H2,1H3
InChIKeyKHOBNRMYMHBDBQ-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.23
Rot. Bonds2

About 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione

2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione (PubChem CID 21271420) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione
PubChem CID21271420
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione
SMILESCN1CC(CCCl)Oc2cc3cnccc3cc2C1=S
InChIInChI=1S/C15H15ClN2OS/c1-18-9-12(2-4-16)19-14-7-11-8-17-5-3-10(11)6-13(14)15(18)20/h3,5-8,12H,2,4,9H2,1H3
InChIKeyKHOBNRMYMHBDBQ-UHFFFAOYSA-N
XLogP3.23
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepin-5-one
CID 21271450
(5S)-5-(2-chloroethyl)-3-methyl-1,3-oxazolidin-2-one
CID 67918701
2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
CID 21271522
2-ethyl-2,3-dihydrofuro[2,3-c]pyridine
CID 148742170
6H-cyclopropa[g]isoquinoline
CID 142805400
1,3-dihydrofuro[3,4-g]isoquinoline
CID 91665983
7-fluoro-6-methylisoquinoline
CID 21300598
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
CID 91751532
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
21-amino-9-(hydroxymethyl)-11-methyl-8-oxa-11,15,18,22,24-pentazatetracyclo[18.3.1.02,7.012,17]tetracosa-1(23),2,4,6,12(17),13,15,20(24),21-nonaen-19-one
CID 156743429
2-(chloromethyl)-6-methyl-4-pyridin-4-ylmorpholine
CID 102937003

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione?
The IUPAC name of 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione (CID 21271420) is 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione.
What is the SMILES notation for 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione?
The canonical SMILES for 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione is CN1CC(CCCl)Oc2cc3cnccc3cc2C1=S.
What is the InChIKey of 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione?
The InChIKey is KHOBNRMYMHBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-18-9-12(2-4-16)19-14-7-11-8-17-5-3-10(11)6-13(14)15(18)20/h3,5-8,12H,2,4,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione?
2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione has a molecular weight of 306.82 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepine-5-thione is sourced from PubChem (CID 21271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).