8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol

C20H22ClN3O — CID 21414422

IUPAC8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol
SMILESCN1CCC(C2=Nc3ccc(O)cc3N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-9-7-13(8-10-23)20-16-11-14(21)3-6-18(16)24(2)19-12-15(25)4-5-17(19)22-20/h3-6,11-13,25H,7-10H2,1-2H3
InChIKeyDFVVRNRJMRQZDR-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.59
Rot. Bonds1

About 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol

8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol (PubChem CID 21414422) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol.

Molecular Properties

Compound Name8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol
PubChem CID21414422
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol
SMILESCN1CCC(C2=Nc3ccc(O)cc3N(C)c3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-23-9-7-13(8-10-23)20-16-11-14(21)3-6-18(16)24(2)19-12-15(25)4-5-17(19)22-20/h3-6,11-13,25H,7-10H2,1-2H3
InChIKeyDFVVRNRJMRQZDR-UHFFFAOYSA-N
XLogP4.59
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol?
The IUPAC name of 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol (CID 21414422) is 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol.
What is the SMILES notation for 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol?
The canonical SMILES for 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol is CN1CCC(C2=Nc3ccc(O)cc3N(C)c3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol?
The InChIKey is DFVVRNRJMRQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-23-9-7-13(8-10-23)20-16-11-14(21)3-6-18(16)24(2)19-12-15(25)4-5-17(19)22-20/h3-6,11-13,25H,7-10H2,1-2H3.
What are the key properties of 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol?
8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol has a molecular weight of 355.87 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-methyl-6-(1-methylpiperidin-4-yl)benzo[b][1,4]benzodiazepin-2-ol is sourced from PubChem (CID 21414422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).