1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

C18H16F2N4O2 — CID 71452052

IUPAC1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESO=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F
InChIInChI=1S/C18H16F2N4O2/c19-10-8-12(20)16(21-9-10)23-18(26)22-13-5-3-4-11-15(13)14-6-1-2-7-24(14)17(11)25/h3-5,8-9,14H,1-2,6-7H2,(H2,21,22,23,26)
InChIKeyIMQYKFJIPMIFGC-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.68
Rot. Bonds2

About 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 71452052) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID71452052
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESO=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F
InChIInChI=1S/C18H16F2N4O2/c19-10-8-12(20)16(21-9-10)23-18(26)22-13-5-3-4-11-15(13)14-6-1-2-7-24(14)17(11)25/h3-5,8-9,14H,1-2,6-7H2,(H2,21,22,23,26)
InChIKeyIMQYKFJIPMIFGC-UHFFFAOYSA-N
XLogP3.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 71452052) is 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.
What is the SMILES notation for 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is O=C(Nc1cccc2c1C1CCCCN1C2=O)Nc1ncc(F)cc1F.
What is the InChIKey of 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is IMQYKFJIPMIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c19-10-8-12(20)16(21-9-10)23-18(26)22-13-5-3-4-11-15(13)14-6-1-2-7-24(14)17(11)25/h3-5,8-9,14H,1-2,6-7H2,(H2,21,22,23,26).
What are the key properties of 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 358.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 71452052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).