1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione

C22H31FN4O3 — CID 134558998

IUPAC1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione
SMILESC[C@@H](NCCCCCCCn1cnc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H31FN4O3/c1-16(18-9-10-19(23)20(13-18)30-14-17-7-8-17)24-11-5-3-2-4-6-12-27-15-25-21(28)26-22(27)29/h9-10,13,15-17,24H,2-8,11-12,14H2,1H3,(H,26,28,29)/t16-/m1/s1
InChIKeyJHZRQZSMKBRQLX-MRXNPFEDSA-N
MW418.51 g/mol
LogP3.16
Rot. Bonds13

About 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione

1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione (PubChem CID 134558998) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione
PubChem CID134558998
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione
SMILESC[C@@H](NCCCCCCCn1cnc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H31FN4O3/c1-16(18-9-10-19(23)20(13-18)30-14-17-7-8-17)24-11-5-3-2-4-6-12-27-15-25-21(28)26-22(27)29/h9-10,13,15-17,24H,2-8,11-12,14H2,1H3,(H,26,28,29)/t16-/m1/s1
InChIKeyJHZRQZSMKBRQLX-MRXNPFEDSA-N
XLogP3.16
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione (CID 134558998) is 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione is C[C@@H](NCCCCCCCn1cnc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione?
The InChIKey is JHZRQZSMKBRQLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-16(18-9-10-19(23)20(13-18)30-14-17-7-8-17)24-11-5-3-2-4-6-12-27-15-25-21(28)26-22(27)29/h9-10,13,15-17,24H,2-8,11-12,14H2,1H3,(H,26,28,29)/t16-/m1/s1.
What are the key properties of 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione?
1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione has a molecular weight of 418.51 g/mol, XLogP of 3.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]heptyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 134558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).