8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

C23H28ClFN4O2 — CID 11951583

IUPAC8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C23H28ClFN4O2/c24-20-15-18(25)4-6-22(20)29-12-10-28(11-13-29)9-1-2-14-31-19-5-3-17-7-8-26-23(30)27-21(17)16-19/h3-6,15-16H,1-2,7-14H2,(H2,26,27,30)
InChIKeyIHHJJVXWZCVFJQ-UHFFFAOYSA-N
MW446.95 g/mol
LogP4.14
Rot. Bonds7

About 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one

8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (PubChem CID 11951583) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
PubChem CID11951583
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4ccc(F)cc4Cl)CC3)cc2N1
InChIInChI=1S/C23H28ClFN4O2/c24-20-15-18(25)4-6-22(20)29-12-10-28(11-13-29)9-1-2-14-31-19-5-3-17-7-8-26-23(30)27-21(17)16-19/h3-6,15-16H,1-2,7-14H2,(H2,26,27,30)
InChIKeyIHHJJVXWZCVFJQ-UHFFFAOYSA-N
XLogP4.14
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The IUPAC name of 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (CID 11951583) is 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is O=C1NCCc2ccc(OCCCCN3CCN(c4ccc(F)cc4Cl)CC3)cc2N1.
What is the InChIKey of 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
The InChIKey is IHHJJVXWZCVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-20-15-18(25)4-6-22(20)29-12-10-28(11-13-29)9-1-2-14-31-19-5-3-17-7-8-26-23(30)27-21(17)16-19/h3-6,15-16H,1-2,7-14H2,(H2,26,27,30).
What are the key properties of 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one?
8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one has a molecular weight of 446.95 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 11951583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).