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

C32H39FN4O5 — CID 58993054

IUPACtert-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
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)COCc1ncnn1-2
InChIInChI=1S/C32H39FN4O5/c1-19(2)29-24(13-12-22-14-23(41-32(6,7)40-22)15-27(38)42-31(3,4)5)28(20-8-10-21(33)11-9-20)25-16-39-17-26-34-18-35-37(26)30(25)36-29/h8-13,18-19,22-23H,14-17H2,1-7H3/b13-12+/t22-,23-/m1/s1
InChIKeyOJEDVZZCOJZSOR-GOHHFNLLSA-N
MW578.69 g/mol
LogP6.28
Rot. Bonds6

About 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

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 (PubChem CID 58993054) has the molecular formula C32H39FN4O5 and a molecular weight of 578.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58993054
Molecular FormulaC32H39FN4O5
Molecular Weight578.69 g/mol
Exact Mass578.29
IUPAC Nametert-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
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)COCc1ncnn1-2
InChIInChI=1S/C32H39FN4O5/c1-19(2)29-24(13-12-22-14-23(41-32(6,7)40-22)15-27(38)42-31(3,4)5)28(20-8-10-21(33)11-9-20)25-16-39-17-26-34-18-35-37(26)30(25)36-29/h8-13,18-19,22-23H,14-17H2,1-7H3/b13-12+/t22-,23-/m1/s1
InChIKeyOJEDVZZCOJZSOR-GOHHFNLLSA-N
XLogP6.28
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;4-(4-fluorophenyl)-11-methylsulfonyl-2-propan-2-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-3-carbaldehyde;oxolane
CID 162211322
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
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-[(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
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-[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
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-[(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-[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
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
tert-butyl 2-[(4S,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 98097997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)COCc1ncnn1-2.
What is the InChIKey of 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?
The InChIKey is OJEDVZZCOJZSOR-GOHHFNLLSA-N. The full InChI is InChI=1S/C32H39FN4O5/c1-19(2)29-24(13-12-22-14-23(41-32(6,7)40-22)15-27(38)42-31(3,4)5)28(20-8-10-21(33)11-9-20)25-16-39-17-26-34-18-35-37(26)30(25)36-29/h8-13,18-19,22-23H,14-17H2,1-7H3/b13-12+/t22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.69 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58993054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).