7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one

C24H24FN4O3+ — CID 123899779

IUPAC7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C5(CC5)OC4C3)N=C12
InChIInChI=1S/C24H24FN4O3/c1-14(2)17-11-19(15-3-5-16(25)6-4-15)29-12-18(26-21(17)29)22(30)27-9-10-28-20(13-27)32-24(7-8-24)23(28)31/h3-6,11-12,14,20H,7-10,13H2,1-2H3/q+1
InChIKeyYKZAPTJSWMBBCW-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.04
Rot. Bonds3

About 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one

7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one (PubChem CID 123899779) has the molecular formula C24H24FN4O3+ and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one
PubChem CID123899779
Molecular FormulaC24H24FN4O3+
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C5(CC5)OC4C3)N=C12
InChIInChI=1S/C24H24FN4O3/c1-14(2)17-11-19(15-3-5-16(25)6-4-15)29-12-18(26-21(17)29)22(30)27-9-10-28-20(13-27)32-24(7-8-24)23(28)31/h3-6,11-12,14,20H,7-10,13H2,1-2H3/q+1
InChIKeyYKZAPTJSWMBBCW-UHFFFAOYSA-N
XLogP2.04
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one?
The IUPAC name of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one (CID 123899779) is 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)C5(CC5)OC4C3)N=C12.
What is the InChIKey of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one?
The InChIKey is YKZAPTJSWMBBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN4O3/c1-14(2)17-11-19(15-3-5-16(25)6-4-15)29-12-18(26-21(17)29)22(30)27-9-10-28-20(13-27)32-24(7-8-24)23(28)31/h3-6,11-12,14,20H,7-10,13H2,1-2H3/q+1.
What are the key properties of 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one?
7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one has a molecular weight of 435.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 123899779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).