tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C39H46ClFN2O5 — CID 58993053

IUPACtert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(NC(=O)CCl)cc1-2
InChIInChI=1S/C39H46ClFN2O5/c1-23(2)36-31(18-17-28-20-29(47-39(6,7)46-28)21-34(45)48-38(3,4)5)35(25-11-14-26(41)15-12-25)30-10-8-9-24-13-16-27(42-33(44)22-40)19-32(24)37(30)43-36/h11-19,23,28-29H,8-10,20-22H2,1-7H3,(H,42,44)/b18-17+/t28-,29-/m1/s1
InChIKeyUNRQYRLVPIZQCU-KLRYLUDWSA-N
MW677.26 g/mol
LogP9.00
Rot. Bonds8

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58993053) has the molecular formula C39H46ClFN2O5 and a molecular weight of 677.26 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID58993053
Molecular FormulaC39H46ClFN2O5
Molecular Weight677.26 g/mol
Exact Mass676.31
IUPAC Nametert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(NC(=O)CCl)cc1-2
InChIInChI=1S/C39H46ClFN2O5/c1-23(2)36-31(18-17-28-20-29(47-39(6,7)46-28)21-34(45)48-38(3,4)5)35(25-11-14-26(41)15-12-25)30-10-8-9-24-13-16-27(42-33(44)22-40)19-32(24)37(30)43-36/h11-19,23,28-29H,8-10,20-22H2,1-7H3,(H,42,44)/b18-17+/t28-,29-/m1/s1
InChIKeyUNRQYRLVPIZQCU-KLRYLUDWSA-N
XLogP9.00
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.26
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-14-[(4-methylpiperazin-1-yl)carbamoylamino]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 90949962
dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate
CID 91614915
tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91486064
tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993094
tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91604010
methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate
CID 58993106
tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993151
tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58992754
tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58992875
tert-butyl 2-[(4R,6S)-6-[2-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 69050207
tert-butyl 2-[(4R,6S)-6-[(E)-2-[11-(4-fluorophenyl)-13-propan-2-yl-8-oxa-2,3,5,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58993054
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59712164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58993053) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(NC(=O)CCl)cc1-2.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is UNRQYRLVPIZQCU-KLRYLUDWSA-N. The full InChI is InChI=1S/C39H46ClFN2O5/c1-23(2)36-31(18-17-28-20-29(47-39(6,7)46-28)21-34(45)48-38(3,4)5)35(25-11-14-26(41)15-12-25)30-10-8-9-24-13-16-27(42-33(44)22-40)19-32(24)37(30)43-36/h11-19,23,28-29H,8-10,20-22H2,1-7H3,(H,42,44)/b18-17+/t28-,29-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 677.26 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-[(2-chloroacetyl)amino]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58993053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).