3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide

C31H26BrN3O3 — CID 1057861

IUPAC3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C31H26BrN3O3/c32-22-7-5-6-21(20-22)30(36)33-23-12-14-24(15-13-23)34-16-18-35(19-17-34)31(37)29-25-8-1-3-10-27(25)38-28-11-4-2-9-26(28)29/h1-15,20,29H,16-19H2,(H,33,36)
InChIKeyIQYSVIQXLPGKGH-UHFFFAOYSA-N
MW568.47 g/mol
LogP6.29
Rot. Bonds4

About 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide

3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 1057861) has the molecular formula C31H26BrN3O3 and a molecular weight of 568.47 g/mol. Its IUPAC name is 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID1057861
Molecular FormulaC31H26BrN3O3
Molecular Weight568.47 g/mol
Exact Mass567.12
IUPAC Name3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C31H26BrN3O3/c32-22-7-5-6-21(20-22)30(36)33-23-12-14-24(15-13-23)34-16-18-35(19-17-34)31(37)29-25-8-1-3-10-27(25)38-28-11-4-2-9-26(28)29/h1-15,20,29H,16-19H2,(H,33,36)
InChIKeyIQYSVIQXLPGKGH-UHFFFAOYSA-N
XLogP6.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 1057861) is 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is IQYSVIQXLPGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O3/c32-22-7-5-6-21(20-22)30(36)33-23-12-14-24(15-13-23)34-16-18-35(19-17-34)31(37)29-25-8-1-3-10-27(25)38-28-11-4-2-9-26(28)29/h1-15,20,29H,16-19H2,(H,33,36).
What are the key properties of 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide?
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 568.47 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1057861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).