1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea

C15H12F2N4O2 — CID 69267901

IUPAC1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea
SMILESO=C(Nc1cnccn1)N[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(6-23-14)13(11)21-15(22)20-10-5-18-3-4-19-10/h1-5,7,11,13H,6H2,(H2,19,20,21,22)/t7-,11+,13+/m0/s1
InChIKeyNRDISLIMOMSOFK-HOCOFYGGSA-N
MW318.28 g/mol
LogP2.05
Rot. Bonds2

About 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea

1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea (PubChem CID 69267901) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea.

Molecular Properties

Compound Name1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea
PubChem CID69267901
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea
SMILESO=C(Nc1cnccn1)N[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(6-23-14)13(11)21-15(22)20-10-5-18-3-4-19-10/h1-5,7,11,13H,6H2,(H2,19,20,21,22)/t7-,11+,13+/m0/s1
InChIKeyNRDISLIMOMSOFK-HOCOFYGGSA-N
XLogP2.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea?
The IUPAC name of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea (CID 69267901) is 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea.
What is the SMILES notation for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea?
The canonical SMILES for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea is O=C(Nc1cnccn1)N[C@@H]1[C@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea?
The InChIKey is NRDISLIMOMSOFK-HOCOFYGGSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c16-8-1-2-9(17)14-12(8)11-7(6-23-14)13(11)21-15(22)20-10-5-18-3-4-19-10/h1-5,7,11,13H,6H2,(H2,19,20,21,22)/t7-,11+,13+/m0/s1.
What are the key properties of 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea?
1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea has a molecular weight of 318.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aS,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-pyrazin-2-ylurea is sourced from PubChem (CID 69267901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).