1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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

C28H41F2N7O2 — CID 175927490

IUPAC1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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(C(F)(F)CC2CC2)c2ncnn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C28H41F2N7O2/c1-18-12-35(21(11-31-18)13-34-7-8-39-15-19(34)2)14-24(38)36-16-27(3,4)25-23(36)9-22(26-32-17-33-37(25)26)28(29,30)10-20-5-6-20/h9,17-21,31H,5-8,10-16H2,1-4H3/t18-,19-,21-/m1/s1
InChIKeyHAYRPCZLFNHYHA-SFHLNBCPSA-N
MW545.68 g/mol
LogP2.63
Rot. Bonds7

About 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 175927490) has the molecular formula C28H41F2N7O2 and a molecular weight of 545.68 g/mol. Its IUPAC name is 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 CID175927490
Molecular FormulaC28H41F2N7O2
Molecular Weight545.68 g/mol
Exact Mass545.33
IUPAC Name1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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(C(F)(F)CC2CC2)c2ncnn32)[C@@H](CN2CCOC[C@H]2C)CN1
InChIInChI=1S/C28H41F2N7O2/c1-18-12-35(21(11-31-18)13-34-7-8-39-15-19(34)2)14-24(38)36-16-27(3,4)25-23(36)9-22(26-32-17-33-37(25)26)28(29,30)10-20-5-6-20/h9,17-21,31H,5-8,10-16H2,1-4H3/t18-,19-,21-/m1/s1
InChIKeyHAYRPCZLFNHYHA-SFHLNBCPSA-N
XLogP2.63
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[(S)-(4-fluorophenyl)-hydroxymethyl]-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 176773638
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
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-5-methyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]ethanone
CID 144607849
1-[6-(1,1-difluorobutyl)-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;dihydrochloride
CID 71471887
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]-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
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
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-[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-[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-[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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 175927490) is 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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(C(F)(F)CC2CC2)c2ncnn32)[C@@H](CN2CCOC[C@H]2C)CN1.
What is the InChIKey of 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 HAYRPCZLFNHYHA-SFHLNBCPSA-N. The full InChI is InChI=1S/C28H41F2N7O2/c1-18-12-35(21(11-31-18)13-34-7-8-39-15-19(34)2)14-24(38)36-16-27(3,4)25-23(36)9-22(26-32-17-33-37(25)26)28(29,30)10-20-5-6-20/h9,17-21,31H,5-8,10-16H2,1-4H3/t18-,19-,21-/m1/s1.
What are the key properties of 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 545.68 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-cyclopropyl-1,1-difluoroethyl)-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 175927490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).