(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane

C22H23NS — CID 3034047

IUPAC(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C1/c3ccccc3CSc3ccccc31)C2
InChIInChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/b22-16-/t17-,18+/m1/s1
InChIKeyJOQKFRLFXDPXHX-SBMNUJMVSA-N
MW333.50 g/mol
LogP5.35
Rot. Bonds

About (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 3034047) has the molecular formula C22H23NS and a molecular weight of 333.50 g/mol. Its IUPAC name is (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID3034047
Molecular FormulaC22H23NS
Molecular Weight333.50 g/mol
Exact Mass333.16
IUPAC Name(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C1/c3ccccc3CSc3ccccc31)C2
InChIInChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/b22-16-/t17-,18+/m1/s1
InChIKeyJOQKFRLFXDPXHX-SBMNUJMVSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane (CID 3034047) is (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1C/C(=C1/c3ccccc3CSc3ccccc31)C2.
What is the InChIKey of (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is JOQKFRLFXDPXHX-SBMNUJMVSA-N. The full InChI is InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/b22-16-/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 333.50 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 3034047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).