4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine

C19H20ClNOS — CID 827370

IUPAC4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
SMILESCN1CCC([C@@H]2Oc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)22-19/h2-7,12-13,19H,8-11H2,1H3/t19-/m0/s1
InChIKeyKGFKMQPKZITFIV-IBGZPJMESA-N
MW345.89 g/mol
LogP5.27
Rot. Bonds1

About 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine

4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (PubChem CID 827370) has the molecular formula C19H20ClNOS and a molecular weight of 345.89 g/mol. Its IUPAC name is 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
PubChem CID827370
Molecular FormulaC19H20ClNOS
Molecular Weight345.89 g/mol
Exact Mass345.10
IUPAC Name4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
SMILESCN1CCC([C@@H]2Oc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)22-19/h2-7,12-13,19H,8-11H2,1H3/t19-/m0/s1
InChIKeyKGFKMQPKZITFIV-IBGZPJMESA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The IUPAC name of 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (CID 827370) is 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The canonical SMILES for 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is CN1CCC([C@@H]2Oc3cc(Cl)ccc3Sc3ccccc32)CC1.
What is the InChIKey of 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The InChIKey is KGFKMQPKZITFIV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20ClNOS/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)23-18-7-6-14(20)12-16(18)22-19/h2-7,12-13,19H,8-11H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine has a molecular weight of 345.89 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-3-chloro-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is sourced from PubChem (CID 827370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).