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

C27H33N3O2 — CID 15991919

IUPAC5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H33N3O2/c1-4-10-25(32)30-23-13-8-7-11-21(23)28-22-12-9-14-24(31)26(22)27(30)19-15-17-20(18-16-19)29(5-2)6-3/h7-8,11,13,15-18,27-28H,4-6,9-10,12,14H2,1-3H3
InChIKeyZGGNOOHKJBNGBI-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.84
Rot. Bonds6

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

5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 15991919) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID15991919
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C27H33N3O2/c1-4-10-25(32)30-23-13-8-7-11-21(23)28-22-12-9-14-24(31)26(22)27(30)19-15-17-20(18-16-19)29(5-2)6-3/h7-8,11,13,15-18,27-28H,4-6,9-10,12,14H2,1-3H3
InChIKeyZGGNOOHKJBNGBI-UHFFFAOYSA-N
XLogP5.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 15991919) is 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(N(CC)CC)cc1.
What is the InChIKey of 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZGGNOOHKJBNGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-4-10-25(32)30-23-13-8-7-11-21(23)28-22-12-9-14-24(31)26(22)27(30)19-15-17-20(18-16-19)29(5-2)6-3/h7-8,11,13,15-18,27-28H,4-6,9-10,12,14H2,1-3H3.
What are the key properties of 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 431.58 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 15991919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).