tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate

C27H26FN3O4 — CID 59558571

IUPACtert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(Cc3oc4c(c3C(=O)N2)CCc2cnc(-c3cccc(F)c3)cc2-4)C1
InChIInChI=1S/C27H26FN3O4/c1-26(2,3)35-25(33)31-13-27(14-31)11-21-22(24(32)30-27)18-8-7-16-12-29-20(10-19(16)23(18)34-21)15-5-4-6-17(28)9-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3,(H,30,32)
InChIKeyMJOHXRBQXJUFCE-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate

tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate (PubChem CID 59558571) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
PubChem CID59558571
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Nametert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(Cc3oc4c(c3C(=O)N2)CCc2cnc(-c3cccc(F)c3)cc2-4)C1
InChIInChI=1S/C27H26FN3O4/c1-26(2,3)35-25(33)31-13-27(14-31)11-21-22(24(32)30-27)18-8-7-16-12-29-20(10-19(16)23(18)34-21)15-5-4-6-17(28)9-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3,(H,30,32)
InChIKeyMJOHXRBQXJUFCE-UHFFFAOYSA-N
XLogP4.52
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 161229974
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-1'-carboxylate;4-(3-fluorophenyl)spiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 158742258
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66682592
2-[3-(aminomethyl)-1-methylazetidin-3-yl]-8-(3-fluorophenyl)-4,5-dihydrofuro[2,3-f]isoquinoline-3-carboxylic acid
CID 66681540
tert-butyl 4-chloro-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate
CID 59558625
tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
CID 160551578
tert-butyl 4-[5-(2-methoxyethoxy)-3-pyridinyl]-12-oxospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-1'-carboxylate;4-[5-(2-methoxyethoxy)-3-pyridinyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,3'-azetidine]-12-one
CID 160649667
CID 59558446
CID 59558446
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
tert-butyl (3R)-3-[3-(3-fluorophenyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 149359245
2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(4-methoxyphenyl)-1-methyl-4,5-dihydropyrrolo[2,3-f]isoquinoline-3-carboxylic acid
CID 66681862
tert-butyl 3-[(3-fluorobenzoyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 110476693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate (CID 59558571) is tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(Cc3oc4c(c3C(=O)N2)CCc2cnc(-c3cccc(F)c3)cc2-4)C1.
What is the InChIKey of tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?
The InChIKey is MJOHXRBQXJUFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-26(2,3)35-25(33)31-13-27(14-31)11-21-22(24(32)30-27)18-8-7-16-12-29-20(10-19(16)23(18)34-21)15-5-4-6-17(28)9-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?
tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluorophenyl)-12-oxospiro[17-oxa-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 59558571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).