(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C24H27FN4O2 — CID 91800698

IUPAC(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1ccc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-16-2-3-17(12-21(16)25)13-26-19-8-10-27(11-9-19)14-20-15-28-22(30)6-4-18-5-7-23(31)29(20)24(18)28/h2-7,12,19-20,26H,8-11,13-15H2,1H3/t20-/m1/s1
InChIKeyNXKBIPCLCYSQIY-HXUWFJFHSA-N
MW422.50 g/mol
LogP2.42
Rot. Bonds5

About (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 91800698) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID91800698
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1ccc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-16-2-3-17(12-21(16)25)13-26-19-8-10-27(11-9-19)14-20-15-28-22(30)6-4-18-5-7-23(31)29(20)24(18)28/h2-7,12,19-20,26H,8-11,13-15H2,1H3/t20-/m1/s1
InChIKeyNXKBIPCLCYSQIY-HXUWFJFHSA-N
XLogP2.42
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 91800698) is (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is Cc1ccc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cc1F.
What is the InChIKey of (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is NXKBIPCLCYSQIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-2-3-17(12-21(16)25)13-26-19-8-10-27(11-9-19)14-20-15-28-22(30)6-4-18-5-7-23(31)29(20)24(18)28/h2-7,12,19-20,26H,8-11,13-15H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 422.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(3-fluoro-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 91800698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).