7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

C26H29FN3O3+ — CID 123306438

IUPAC7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)COC4C3)C(C)CC=C12
InChIInChI=1S/C26H29FN3O3/c1-16(2)20-12-23(18-5-7-19(27)8-6-18)30-13-21(17(3)4-9-22(20)30)26(32)28-10-11-29-24(31)15-33-25(29)14-28/h5-9,12-13,16-17,25H,4,10-11,14-15H2,1-3H3/q+1
InChIKeyMYXMJKFYJOSGAU-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.06
Rot. Bonds3

About 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123306438) has the molecular formula C26H29FN3O3+ and a molecular weight of 450.53 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123306438
Molecular FormulaC26H29FN3O3+
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)COC4C3)C(C)CC=C12
InChIInChI=1S/C26H29FN3O3/c1-16(2)20-12-23(18-5-7-19(27)8-6-18)30-13-21(17(3)4-9-22(20)30)26(32)28-10-11-29-24(31)15-33-25(29)14-28/h5-9,12-13,16-17,25H,4,10-11,14-15H2,1-3H3/q+1
InChIKeyMYXMJKFYJOSGAU-UHFFFAOYSA-N
XLogP3.06
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one with MolForge

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Related Compounds

Tert-butyl 5-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 123227615
7-[7-Cyclopropyl-5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123277400
2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123569195
2-(2,2-Dimethylpropyl)-7-[5-(4-fluorophenyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123799302
7-[5-(4-Fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-propan-2-yl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 123843779
1-[4-[3-(4-Fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 123847722
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123306438) is 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN4C(=O)COC4C3)C(C)CC=C12.
What is the InChIKey of 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is MYXMJKFYJOSGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN3O3/c1-16(2)20-12-23(18-5-7-19(27)8-6-18)30-13-21(17(3)4-9-22(20)30)26(32)28-10-11-29-24(31)15-33-25(29)14-28/h5-9,12-13,16-17,25H,4,10-11,14-15H2,1-3H3/q+1.
What are the key properties of 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 450.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluorophenyl)-7-methyl-1-propan-2-yl-7,8-dihydropyrrolo[1,2-a]azepin-4-ium-6-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123306438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).