7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C22H25N5O2 — CID 159898104

IUPAC7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CCCNc4ccc5c(c4)CN=C5)CC3)c2o1
InChIInChI=1S/C22H25N5O2/c28-22-25-19-3-1-4-20(21(19)29-22)27-11-9-26(10-12-27)8-2-7-24-18-6-5-16-14-23-15-17(16)13-18/h1,3-6,13-14,24H,2,7-12,15H2,(H,25,28)
InChIKeyREXRFJHAZZJVLY-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.68
Rot. Bonds6

About 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 159898104) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID159898104
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CCN(CCCNc4ccc5c(c4)CN=C5)CC3)c2o1
InChIInChI=1S/C22H25N5O2/c28-22-25-19-3-1-4-20(21(19)29-22)27-11-9-26(10-12-27)8-2-7-24-18-6-5-16-14-23-15-17(16)13-18/h1,3-6,13-14,24H,2,7-12,15H2,(H,25,28)
InChIKeyREXRFJHAZZJVLY-UHFFFAOYSA-N
XLogP2.68
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 159898104) is 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CCN(CCCNc4ccc5c(c4)CN=C5)CC3)c2o1.
What is the InChIKey of 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is REXRFJHAZZJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-22-25-19-3-1-4-20(21(19)29-22)27-11-9-26(10-12-27)8-2-7-24-18-6-5-16-14-23-15-17(16)13-18/h1,3-6,13-14,24H,2,7-12,15H2,(H,25,28).
What are the key properties of 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 391.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(3H-isoindol-5-ylamino)propyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 159898104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).