tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

C28H31ClFN3O6 — CID 67951277

IUPACtert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1noc2c1-c1ccnc(F)c1C(O)(c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C28H31ClFN3O6/c1-15-21-18-12-13-31-24(30)22(18)28(36,16-8-10-17(29)11-9-16)33(25(35)38-27(5,6)7)19(23(21)39-32-15)14-20(34)37-26(2,3)4/h8-13,19,36H,14H2,1-7H3/t19-,28?/m0/s1
InChIKeyQCZIKARQDLNPEP-ZAFBDEJNSA-N
MW560.02 g/mol
LogP6.05
Rot. Bonds3

About tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate

tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (PubChem CID 67951277) has the molecular formula C28H31ClFN3O6 and a molecular weight of 560.02 g/mol. Its IUPAC name is tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
PubChem CID67951277
Molecular FormulaC28H31ClFN3O6
Molecular Weight560.02 g/mol
Exact Mass559.19
IUPAC Nametert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate
SMILESCc1noc2c1-c1ccnc(F)c1C(O)(c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C28H31ClFN3O6/c1-15-21-18-12-13-31-24(30)22(18)28(36,16-8-10-17(29)11-9-16)33(25(35)38-27(5,6)7)19(23(21)39-32-15)14-20(34)37-26(2,3)4/h8-13,19,36H,14H2,1-7H3/t19-,28?/m0/s1
InChIKeyQCZIKARQDLNPEP-ZAFBDEJNSA-N
XLogP6.05
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The IUPAC name of tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate (CID 67951277) is tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate.
What is the SMILES notation for tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The canonical SMILES for tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is Cc1noc2c1-c1ccnc(F)c1C(O)(c1ccc(Cl)cc1)N(C(=O)OC(C)(C)C)[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
The InChIKey is QCZIKARQDLNPEP-ZAFBDEJNSA-N. The full InChI is InChI=1S/C28H31ClFN3O6/c1-15-21-18-12-13-31-24(30)22(18)28(36,16-8-10-17(29)11-9-16)33(25(35)38-27(5,6)7)19(23(21)39-32-15)14-20(34)37-26(2,3)4/h8-13,19,36H,14H2,1-7H3/t19-,28?/m0/s1.
What are the key properties of tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate?
tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate has a molecular weight of 560.02 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-9-(4-chlorophenyl)-11-fluoro-9-hydroxy-3-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-8-carboxylate is sourced from PubChem (CID 67951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).