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

C29H31N3O3 — CID 3560238

IUPAC5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C29H31N3O3/c1-4-31(5-2)22-14-12-20(13-15-22)29-28-24(17-21(18-26(28)34)27-11-8-16-35-27)30-23-9-6-7-10-25(23)32(29)19(3)33/h6-16,21,29-30H,4-5,17-18H2,1-3H3
InChIKeyRFPYKQVIALGMBE-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.05
Rot. Bonds5

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

5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3560238) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3560238
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C29H31N3O3/c1-4-31(5-2)22-14-12-20(13-15-22)29-28-24(17-21(18-26(28)34)27-11-8-16-35-27)30-23-9-6-7-10-25(23)32(29)19(3)33/h6-16,21,29-30H,4-5,17-18H2,1-3H3
InChIKeyRFPYKQVIALGMBE-UHFFFAOYSA-N
XLogP6.05
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3560238) is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2C3=C(CC(c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is RFPYKQVIALGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-31(5-2)22-14-12-20(13-15-22)29-28-24(17-21(18-26(28)34)27-11-8-16-35-27)30-23-9-6-7-10-25(23)32(29)19(3)33/h6-16,21,29-30H,4-5,17-18H2,1-3H3.
What are the key properties of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 469.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3560238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).