1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C27H33F2N5O4 — CID 167307375

IUPAC1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1c(C(F)F)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCO[C@@H](CO)C3)c3c2C[C@H]2CC32)CC1
InChIInChI=1S/C27H33F2N5O4/c1-16-19(26(28)29)3-2-4-21(16)31-5-7-32(8-6-31)23(36)14-34-22-12-17-11-20(17)24(22)25(30-34)27(37)33-9-10-38-18(13-33)15-35/h2-4,17-18,20,26,35H,5-15H2,1H3/t17-,18-,20?/m1/s1
InChIKeyGWGKSOWNAYWJDX-KUBVQFIISA-N
MW529.59 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 167307375) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
PubChem CID167307375
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
SMILESCc1c(C(F)F)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCO[C@@H](CO)C3)c3c2C[C@H]2CC32)CC1
InChIInChI=1S/C27H33F2N5O4/c1-16-19(26(28)29)3-2-4-21(16)31-5-7-32(8-6-31)23(36)14-34-22-12-17-11-20(17)24(22)25(30-34)27(37)33-9-10-38-18(13-33)15-35/h2-4,17-18,20,26,35H,5-15H2,1H3/t17-,18-,20?/m1/s1
InChIKeyGWGKSOWNAYWJDX-KUBVQFIISA-N
XLogP1.97
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The IUPAC name of 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 167307375) is 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The canonical SMILES for 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1c(C(F)F)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCO[C@@H](CO)C3)c3c2C[C@H]2CC32)CC1.
What is the InChIKey of 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
The InChIKey is GWGKSOWNAYWJDX-KUBVQFIISA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-16-19(26(28)29)3-2-4-21(16)31-5-7-32(8-6-31)23(36)14-34-22-12-17-11-20(17)24(22)25(30-34)27(37)33-9-10-38-18(13-33)15-35/h2-4,17-18,20,26,35H,5-15H2,1H3/t17-,18-,20?/m1/s1.
What are the key properties of 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?
1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 529.59 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(difluoromethyl)-2-methylphenyl]piperazin-1-yl]-2-[(4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 167307375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).