1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione

C23H30FN3O4 — CID 135220291

IUPAC1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione
SMILESC[C@H](NCC(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H30FN3O4/c1-16(18-8-9-20(24)21(13-18)31-15-17-6-7-17)25-14-19(28)5-3-2-4-11-27-12-10-22(29)26-23(27)30/h8-10,12-13,16-17,25H,2-7,11,14-15H2,1H3,(H,26,29,30)/t16-/m0/s1
InChIKeyKRNXWBOHYUAQJJ-INIZCTEOSA-N
MW431.51 g/mol
LogP2.94
Rot. Bonds13

About 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione

1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione (PubChem CID 135220291) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione
PubChem CID135220291
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione
SMILESC[C@H](NCC(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C23H30FN3O4/c1-16(18-8-9-20(24)21(13-18)31-15-17-6-7-17)25-14-19(28)5-3-2-4-11-27-12-10-22(29)26-23(27)30/h8-10,12-13,16-17,25H,2-7,11,14-15H2,1H3,(H,26,29,30)/t16-/m0/s1
InChIKeyKRNXWBOHYUAQJJ-INIZCTEOSA-N
XLogP2.94
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione (CID 135220291) is 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione is C[C@H](NCC(=O)CCCCCn1ccc(=O)[nH]c1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione?
The InChIKey is KRNXWBOHYUAQJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-16(18-8-9-20(24)21(13-18)31-15-17-6-7-17)25-14-19(28)5-3-2-4-11-27-12-10-22(29)26-23(27)30/h8-10,12-13,16-17,25H,2-7,11,14-15H2,1H3,(H,26,29,30)/t16-/m0/s1.
What are the key properties of 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione?
1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione has a molecular weight of 431.51 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]-6-oxoheptyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135220291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).