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

C30H39F2N7O2 — CID 175927461

About 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

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 (PubChem CID 175927461) has the molecular formula C30H39F2N7O2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175927461
• Molecular Formula: C30H39F2N7O2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: 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
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2F)c2nncn32)[C@@H](CN2CCOC[C@H]2C)CN1
• InChI: InChI=1S/C30H39F2N7O2/c1-19-13-37(24(12-33-19)14-36-7-8-41-16-20(36)2)15-27(40)38-17-30(3,4)28-26(38)10-22(29-35-34-18-39(28)29)9-21-5-6-23(31)11-25(21)32/h5-6,10-11,18-20,24,33H,7-9,12-17H2,1-4H3/t19-,20-,24-/m1/s1
• InChIKey: YRZHNFQOQHYKGU-YOSAUDMPSA-N
• XLogP: 2.61
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2F)c2nncn32)[C@@H](CN2CCOC[C@H]2C)CN1.

What is the InChIKey of 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?

The InChIKey is YRZHNFQOQHYKGU-YOSAUDMPSA-N. The full InChI is InChI=1S/C30H39F2N7O2/c1-19-13-37(24(12-33-19)14-36-7-8-41-16-20(36)2)15-27(40)38-17-30(3,4)28-26(38)10-22(29-35-34-18-39(28)29)9-21-5-6-23(31)11-25(21)32/h5-6,10-11,18-20,24,33H,7-9,12-17H2,1-4H3/t19-,20-,24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 567.69 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175927461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).