1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

C34H46FN7O4 — CID 175927593

IUPAC1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C4COCCO4)nn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C34H46FN7O4/c1-22-16-40(27(15-36-22)17-39-9-10-44-19-23(39)2)18-30(43)41-21-34(3,4)31-28(41)14-25(13-24-5-7-26(35)8-6-24)33-37-32(38-42(31)33)29-20-45-11-12-46-29/h5-8,14,22-23,27,29,36H,9-13,15-21H2,1-4H3/t22-,23-,27-,29?/m1/s1
InChIKeyKZBORQKFEIGIIZ-MZCIOJJVSA-N
MW635.79 g/mol
LogP2.55
Rot. Bonds7

About 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 175927593) has the molecular formula C34H46FN7O4 and a molecular weight of 635.79 g/mol. Its IUPAC name is 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID175927593
Molecular FormulaC34H46FN7O4
Molecular Weight635.79 g/mol
Exact Mass635.36
IUPAC Name1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C4COCCO4)nn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C34H46FN7O4/c1-22-16-40(27(15-36-22)17-39-9-10-44-19-23(39)2)18-30(43)41-21-34(3,4)31-28(41)14-25(13-24-5-7-26(35)8-6-24)33-37-32(38-42(31)33)29-20-45-11-12-46-29/h5-8,14,22-23,27,29,36H,9-13,15-21H2,1-4H3/t22-,23-,27-,29?/m1/s1
InChIKeyKZBORQKFEIGIIZ-MZCIOJJVSA-N
XLogP2.55
TPSA96.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.79
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773700
1-[8-[(4-fluorophenyl)methyl]-11-(1-hydroxyethyl)-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927548
1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927574
1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-10-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176774008
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 175927529
11-(2-amino-2-methylpropyl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
CID 176773779
1-[12-ethyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927484
1-[8-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927461
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5S)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 135397708
1-[6-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2-methoxyethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 126502429

Frequently Asked Questions

What is the IUPAC name of 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (CID 175927593) is 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2nc(C4COCCO4)nn32)[C@@H](CN2CCOC[C@H]2C)CN1.
What is the InChIKey of 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KZBORQKFEIGIIZ-MZCIOJJVSA-N. The full InChI is InChI=1S/C34H46FN7O4/c1-22-16-40(27(15-36-22)17-39-9-10-44-19-23(39)2)18-30(43)41-21-34(3,4)31-28(41)14-25(13-24-5-7-26(35)8-6-24)33-37-32(38-42(31)33)29-20-45-11-12-46-29/h5-8,14,22-23,27,29,36H,9-13,15-21H2,1-4H3/t22-,23-,27-,29?/m1/s1.
What are the key properties of 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?
1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 635.79 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).