tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate

C27H32ClF2N3O7 — CID 175828510

IUPACtert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cccc(F)c1N1C=C(Cl)C2=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3CO2)C1F
InChIInChI=1S/C27H32ClF2N3O7/c1-26(2,3)39-24(35)31-10-11-32-15(12-31)14-37-21-16(28)13-33(22(30)19(21)23(32)34)20-17(29)8-7-9-18(20)38-25(36)40-27(4,5)6/h7-9,13,15,22H,10-12,14H2,1-6H3
InChIKeyUBNCVIGFFKMFNB-UHFFFAOYSA-N
MW584.02 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate

tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate (PubChem CID 175828510) has the molecular formula C27H32ClF2N3O7 and a molecular weight of 584.02 g/mol. Its IUPAC name is tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate
PubChem CID175828510
Molecular FormulaC27H32ClF2N3O7
Molecular Weight584.02 g/mol
Exact Mass583.19
IUPAC Nametert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate
SMILESCC(C)(C)OC(=O)Oc1cccc(F)c1N1C=C(Cl)C2=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3CO2)C1F
InChIInChI=1S/C27H32ClF2N3O7/c1-26(2,3)39-24(35)31-10-11-32-15(12-31)14-37-21-16(28)13-33(22(30)19(21)23(32)34)20-17(29)8-7-9-18(20)38-25(36)40-27(4,5)6/h7-9,13,15,22H,10-12,14H2,1-6H3
InChIKeyUBNCVIGFFKMFNB-UHFFFAOYSA-N
XLogP5.07
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.02
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,11,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721304
tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820302
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793
tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821129
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-methoxyphenyl)-4-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869385
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-4,6-dihydropyrrolo[3,4-c][1,2]oxazol-5-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820290
tert-butyl (11R)-4-amino-6-chloro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate?
The IUPAC name of tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate (CID 175828510) is tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate is CC(C)(C)OC(=O)Oc1cccc(F)c1N1C=C(Cl)C2=C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3CO2)C1F.
What is the InChIKey of tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate?
The InChIKey is UBNCVIGFFKMFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2N3O7/c1-26(2,3)39-24(35)31-10-11-32-15(12-31)14-37-21-16(28)13-33(22(30)19(21)23(32)34)20-17(29)8-7-9-18(20)38-25(36)40-27(4,5)6/h7-9,13,15,22H,10-12,14H2,1-6H3.
What are the key properties of tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate?
tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate has a molecular weight of 584.02 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-4-fluoro-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),6-diene-13-carboxylate is sourced from PubChem (CID 175828510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).