1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea

C22H17F2N3O3 — CID 6481669

IUPAC1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C22H17F2N3O3/c23-15-7-8-16(24)21-19(15)18-14(11-29-21)20(18)27-22(28)26-17-9-6-13(10-25-17)30-12-4-2-1-3-5-12/h1-10,14,18,20H,11H2,(H2,25,26,27,28)/t14-,18-,20-/m1/s1
InChIKeyZJMPDYWWXAADEA-LXGCGDOSSA-N
MW409.39 g/mol
LogP4.45
Rot. Bonds4

About 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea

1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea (PubChem CID 6481669) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea
PubChem CID6481669
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21
InChIInChI=1S/C22H17F2N3O3/c23-15-7-8-16(24)21-19(15)18-14(11-29-21)20(18)27-22(28)26-17-9-6-13(10-25-17)30-12-4-2-1-3-5-12/h1-10,14,18,20H,11H2,(H2,25,26,27,28)/t14-,18-,20-/m1/s1
InChIKeyZJMPDYWWXAADEA-LXGCGDOSSA-N
XLogP4.45
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea?
The IUPAC name of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea (CID 6481669) is 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea?
The canonical SMILES for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea is O=C(Nc1ccc(Oc2ccccc2)cn1)N[C@@H]1[C@@H]2COc3c(F)ccc(F)c3[C@@H]21.
What is the InChIKey of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea?
The InChIKey is ZJMPDYWWXAADEA-LXGCGDOSSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c23-15-7-8-16(24)21-19(15)18-14(11-29-21)20(18)27-22(28)26-17-9-6-13(10-25-17)30-12-4-2-1-3-5-12/h1-10,14,18,20H,11H2,(H2,25,26,27,28)/t14-,18-,20-/m1/s1.
What are the key properties of 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea?
1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea has a molecular weight of 409.39 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-phenoxy-2-pyridinyl)urea is sourced from PubChem (CID 6481669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).