11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile

C29H29ClN2OS — CID 70151916

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile
SMILESN#CC1Sc2ccccc2C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H29ClN2OS/c30-22-13-11-21(12-14-22)29(33)15-18-32(19-16-29)17-5-9-24-23-6-1-2-8-26(23)28(20-31)34-27-10-4-3-7-25(24)27/h1-4,6-8,10-14,24,28,33H,5,9,15-19H2
InChIKeyOQVTVZJVWFEFMS-UHFFFAOYSA-N
MW489.08 g/mol
LogP6.91
Rot. Bonds5

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile (PubChem CID 70151916) has the molecular formula C29H29ClN2OS and a molecular weight of 489.08 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile
PubChem CID70151916
Molecular FormulaC29H29ClN2OS
Molecular Weight489.08 g/mol
Exact Mass488.17
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile
SMILESN#CC1Sc2ccccc2C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIInChI=1S/C29H29ClN2OS/c30-22-13-11-21(12-14-22)29(33)15-18-32(19-16-29)17-5-9-24-23-6-1-2-8-26(23)28(20-31)34-27-10-4-3-7-25(24)27/h1-4,6-8,10-14,24,28,33H,5,9,15-19H2
InChIKeyOQVTVZJVWFEFMS-UHFFFAOYSA-N
XLogP6.91
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.08
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile (CID 70151916) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile is N#CC1Sc2ccccc2C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile?
The InChIKey is OQVTVZJVWFEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2OS/c30-22-13-11-21(12-14-22)29(33)15-18-32(19-16-29)17-5-9-24-23-6-1-2-8-26(23)28(20-31)34-27-10-4-3-7-25(24)27/h1-4,6-8,10-14,24,28,33H,5,9,15-19H2.
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile?
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile has a molecular weight of 489.08 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propyl]-6,11-dihydrobenzo[c][1]benzothiepine-6-carbonitrile is sourced from PubChem (CID 70151916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).