5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H26BrClN2O4 — CID 44574639

IUPAC5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Oc2ccccc2Br)cc1Cl
InChIInChI=1S/C29H26BrClN2O4/c1-16(34)33-22-8-6-9-23(35)27(22)32-21-14-29(2,3)15-24(36)26(21)28(33)18-12-11-17(13-20(18)31)37-25-10-5-4-7-19(25)30/h4-13,28,32,35H,14-15H2,1-3H3
InChIKeyROWAKPXIDJLOMN-UHFFFAOYSA-N
MW581.89 g/mol
LogP7.76
Rot. Bonds3

About 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574639) has the molecular formula C29H26BrClN2O4 and a molecular weight of 581.89 g/mol. Its IUPAC name is 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574639
Molecular FormulaC29H26BrClN2O4
Molecular Weight581.89 g/mol
Exact Mass580.08
IUPAC Name5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Oc2ccccc2Br)cc1Cl
InChIInChI=1S/C29H26BrClN2O4/c1-16(34)33-22-8-6-9-23(35)27(22)32-21-14-29(2,3)15-24(36)26(21)28(33)18-12-11-17(13-20(18)31)37-25-10-5-4-7-19(25)30/h4-13,28,32,35H,14-15H2,1-3H3
InChIKeyROWAKPXIDJLOMN-UHFFFAOYSA-N
XLogP7.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574639) is 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Oc2ccccc2Br)cc1Cl.
What is the InChIKey of 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ROWAKPXIDJLOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN2O4/c1-16(34)33-22-8-6-9-23(35)27(22)32-21-14-29(2,3)15-24(36)26(21)28(33)18-12-11-17(13-20(18)31)37-25-10-5-4-7-19(25)30/h4-13,28,32,35H,14-15H2,1-3H3.
What are the key properties of 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 581.89 g/mol, XLogP of 7.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[4-(2-bromophenoxy)-2-chlorophenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).