N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C24H29FN4O3 — CID 3238582

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O3/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30)
InChIKeyLHQMSMCMKATOSQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.27
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 3238582) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID3238582
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H29FN4O3/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30)
InChIKeyLHQMSMCMKATOSQ-UHFFFAOYSA-N
XLogP2.27
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 3238582) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is LHQMSMCMKATOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c25-19-6-1-2-7-20(19)28-16-14-27(15-17-28)12-5-11-26-23(30)10-13-29-21-8-3-4-9-22(21)32-18-24(29)31/h1-4,6-9H,5,10-18H2,(H,26,30).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 440.52 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 3238582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).