6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C25H24N2O2 — CID 17171582

IUPAC6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(CN2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1
InChIInChI=1S/C25H24N2O2/c1-17-11-13-18(14-12-17)16-27-21-8-3-2-6-19(21)26-20-7-4-9-22(28)24(20)25(27)23-10-5-15-29-23/h2-3,5-6,8,10-15,25-26H,4,7,9,16H2,1H3
InChIKeyHKWQLVCJUOLILE-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.77
Rot. Bonds3

About 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 17171582) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID17171582
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc(CN2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1
InChIInChI=1S/C25H24N2O2/c1-17-11-13-18(14-12-17)16-27-21-8-3-2-6-19(21)26-20-7-4-9-22(28)24(20)25(27)23-10-5-15-29-23/h2-3,5-6,8,10-15,25-26H,4,7,9,16H2,1H3
InChIKeyHKWQLVCJUOLILE-UHFFFAOYSA-N
XLogP5.77
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 17171582) is 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc(CN2c3ccccc3NC3=C(C(=O)CCC3)C2c2ccco2)cc1.
What is the InChIKey of 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HKWQLVCJUOLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-17-11-13-18(14-12-17)16-27-21-8-3-2-6-19(21)26-20-7-4-9-22(28)24(20)25(27)23-10-5-15-29-23/h2-3,5-6,8,10-15,25-26H,4,7,9,16H2,1H3.
What are the key properties of 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 384.48 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17171582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).