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

C31H39FN3O4+ — CID 123227615

IUPACtert-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
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC34COC4)C(C)CC=C12
InChIInChI=1S/C31H39FN3O4/c1-20(2)24-15-27(22-8-10-23(32)11-9-22)34-16-25(21(3)7-12-26(24)34)28(36)35-14-13-33(17-31(35)18-38-19-31)29(37)39-30(4,5)6/h8-12,15-16,20-21H,7,13-14,17-19H2,1-6H3/q+1
InChIKeyGTCHMEDWUDFVCK-UHFFFAOYSA-N
MW536.67 g/mol
LogP4.88
Rot. Bonds3

About 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

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 (PubChem CID 123227615) has the molecular formula C31H39FN3O4+ and a molecular weight of 536.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123227615
Molecular FormulaC31H39FN3O4+
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Nametert-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
SMILESCC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC34COC4)C(C)CC=C12
InChIInChI=1S/C31H39FN3O4/c1-20(2)24-15-27(22-8-10-23(32)11-9-22)34-16-25(21(3)7-12-26(24)34)28(36)35-14-13-33(17-31(35)18-38-19-31)29(37)39-30(4,5)6/h8-12,15-16,20-21H,7,13-14,17-19H2,1-6H3/q+1
InChIKeyGTCHMEDWUDFVCK-UHFFFAOYSA-N
XLogP4.88
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC34COC4)C(C)CC=C12.
What is the InChIKey of 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?
The InChIKey is GTCHMEDWUDFVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN3O4/c1-20(2)24-15-27(22-8-10-23(32)11-9-22)34-16-25(21(3)7-12-26(24)34)28(36)35-14-13-33(17-31(35)18-38-19-31)29(37)39-30(4,5)6/h8-12,15-16,20-21H,7,13-14,17-19H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 536.67 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123227615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).