4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

C19H20ClNOS — CID 3067911

IUPAC4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19/h2-7,12-13,19H,8-11H2,1H3
InChIKeyIFACQIJBFUSDCD-UHFFFAOYSA-N
MW345.89 g/mol
LogP5.62
Rot. Bonds1

About 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine

4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (PubChem CID 3067911) has the molecular formula C19H20ClNOS and a molecular weight of 345.89 g/mol. Its IUPAC name is 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
PubChem CID3067911
Molecular FormulaC19H20ClNOS
Molecular Weight345.89 g/mol
Exact Mass345.10
IUPAC Name4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19/h2-7,12-13,19H,8-11H2,1H3
InChIKeyIFACQIJBFUSDCD-UHFFFAOYSA-N
XLogP5.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.89
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The IUPAC name of 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine (CID 3067911) is 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine.
What is the SMILES notation for 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The canonical SMILES for 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is CN1CCC(C2Sc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
The InChIKey is IFACQIJBFUSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-12-14(20)6-7-16(15)22-17-4-2-3-5-18(17)23-19/h2-7,12-13,19H,8-11H2,1H3.
What are the key properties of 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine?
4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine has a molecular weight of 345.89 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-1-methylpiperidine is sourced from PubChem (CID 3067911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).