7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C24H25FN4O2 — CID 44626329

IUPAC7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIInChI=1S/C24H25FN4O2/c25-16-5-7-20-18(13-16)17-12-15(4-6-19(17)26-20)14-28-8-10-29(11-9-28)22-3-1-2-21-23(22)31-24(30)27-21/h1-3,5,7,13,15,26H,4,6,8-12,14H2,(H,27,30)
InChIKeyZEIYGHCLSNJBKD-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.67
Rot. Bonds3

About 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 44626329) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID44626329
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIInChI=1S/C24H25FN4O2/c25-16-5-7-20-18(13-16)17-12-15(4-6-19(17)26-20)14-28-8-10-29(11-9-28)22-3-1-2-21-23(22)31-24(30)27-21/h1-3,5,7,13,15,26H,4,6,8-12,14H2,(H,27,30)
InChIKeyZEIYGHCLSNJBKD-UHFFFAOYSA-N
XLogP3.67
TPSA68.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 44626329) is 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1.
What is the InChIKey of 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZEIYGHCLSNJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-16-5-7-20-18(13-16)17-12-15(4-6-19(17)26-20)14-28-8-10-29(11-9-28)22-3-1-2-21-23(22)31-24(30)27-21/h1-3,5,7,13,15,26H,4,6,8-12,14H2,(H,27,30).
What are the key properties of 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 420.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 44626329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).