[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

C29H25ClN2O4 — CID 23917696

IUPAC[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C3C(=O)CC(c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C29H25ClN2O4/c1-17(33)32-26-9-4-3-8-24(26)31-25-15-21(19-10-12-22(30)13-11-19)16-27(35)28(25)29(32)20-6-5-7-23(14-20)36-18(2)34/h3-14,21,28-29H,15-16H2,1-2H3
InChIKeyLMLGHBGTHNEFDJ-UHFFFAOYSA-N
MW500.98 g/mol
LogP6.21
Rot. Bonds3

About [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (PubChem CID 23917696) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
PubChem CID23917696
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2C3C(=O)CC(c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1
InChIInChI=1S/C29H25ClN2O4/c1-17(33)32-26-9-4-3-8-24(26)31-25-15-21(19-10-12-22(30)13-11-19)16-27(35)28(25)29(32)20-6-5-7-23(14-20)36-18(2)34/h3-14,21,28-29H,15-16H2,1-2H3
InChIKeyLMLGHBGTHNEFDJ-UHFFFAOYSA-N
XLogP6.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The IUPAC name of [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (CID 23917696) is [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.
What is the SMILES notation for [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The canonical SMILES for [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is CC(=O)Oc1cccc(C2C3C(=O)CC(c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1.
What is the InChIKey of [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The InChIKey is LMLGHBGTHNEFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-17(33)32-26-9-4-3-8-24(26)31-25-15-21(19-10-12-22(30)13-11-19)16-27(35)28(25)29(32)20-6-5-7-23(14-20)36-18(2)34/h3-14,21,28-29H,15-16H2,1-2H3.
What are the key properties of [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate has a molecular weight of 500.98 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is sourced from PubChem (CID 23917696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).