2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide

C23H19F4N5O5 — CID 73438152

IUPAC2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide
SMILESO=C(CN1Cc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2C1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C23H19F4N5O5/c24-18-6-14(3-4-19(18)37-23(25,26)27)13-1-2-15-7-30(8-16(15)5-13)11-21(33)28-17-9-31-10-20(32(34)35)29-22(31)36-12-17/h1-6,10,17H,7-9,11-12H2,(H,28,33)/t17-/m0/s1
InChIKeyPUUQNFYMGDFPJF-KRWDZBQOSA-N
MW521.43 g/mol
LogP3.39
Rot. Bonds6

About 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide

2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide (PubChem CID 73438152) has the molecular formula C23H19F4N5O5 and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide.

Molecular Properties

Compound Name2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide
PubChem CID73438152
Molecular FormulaC23H19F4N5O5
Molecular Weight521.43 g/mol
Exact Mass521.13
IUPAC Name2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide
SMILESO=C(CN1Cc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2C1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C23H19F4N5O5/c24-18-6-14(3-4-19(18)37-23(25,26)27)13-1-2-15-7-30(8-16(15)5-13)11-21(33)28-17-9-31-10-20(32(34)35)29-22(31)36-12-17/h1-6,10,17H,7-9,11-12H2,(H,28,33)/t17-/m0/s1
InChIKeyPUUQNFYMGDFPJF-KRWDZBQOSA-N
XLogP3.39
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide?
The IUPAC name of 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide (CID 73438152) is 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide.
What is the SMILES notation for 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide?
The canonical SMILES for 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide is O=C(CN1Cc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2C1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide?
The InChIKey is PUUQNFYMGDFPJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19F4N5O5/c24-18-6-14(3-4-19(18)37-23(25,26)27)13-1-2-15-7-30(8-16(15)5-13)11-21(33)28-17-9-31-10-20(32(34)35)29-22(31)36-12-17/h1-6,10,17H,7-9,11-12H2,(H,28,33)/t17-/m0/s1.
What are the key properties of 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide?
2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide has a molecular weight of 521.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-N-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]acetamide is sourced from PubChem (CID 73438152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).