9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride

C20H23ClN2O2 — CID 126476571

IUPAC9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)o1.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-12-8-9-17(24-12)19-18-15(10-20(2,3)11-16(18)23)21-13-6-4-5-7-14(13)22-19;/h4-9,19,21-22H,10-11H2,1-3H3;1H
InChIKeyVZXRWXUXPMFYQK-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.23
Rot. Bonds1

About 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride

9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride (PubChem CID 126476571) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride.

Molecular Properties

Compound Name9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
PubChem CID126476571
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)o1.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-12-8-9-17(24-12)19-18-15(10-20(2,3)11-16(18)23)21-13-6-4-5-7-14(13)22-19;/h4-9,19,21-22H,10-11H2,1-3H3;1H
InChIKeyVZXRWXUXPMFYQK-UHFFFAOYSA-N
XLogP5.23
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride with MolForge

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Related Compounds

(6R)-6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1219478
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(5S)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874258
(5R)-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135874257
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367
(6R,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044366
9-(4-fluorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061357
(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 139207906
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The IUPAC name of 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride (CID 126476571) is 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride.
What is the SMILES notation for 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The canonical SMILES for 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride is Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)o1.Cl.
What is the InChIKey of 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride?
The InChIKey is VZXRWXUXPMFYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.ClH/c1-12-8-9-17(24-12)19-18-15(10-20(2,3)11-16(18)23)21-13-6-4-5-7-14(13)22-19;/h4-9,19,21-22H,10-11H2,1-3H3;1H.
What are the key properties of 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride?
9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 5.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride is sourced from PubChem (CID 126476571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).