1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

C27H22BrFN2O4 — CID 66661620

IUPAC1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(OCc5ccc(Br)cc5F)cc4)CC3)C2)c2ccncc21
InChIInChI=1S/C27H22BrFN2O4/c28-19-4-1-17(23(29)13-19)15-34-20-5-2-18(3-6-20)26(8-9-26)25(33)31-12-10-27(16-31)22-7-11-30-14-21(22)24(32)35-27/h1-7,11,13-14H,8-10,12,15-16H2
InChIKeySYZRGGIKSVGKGG-UHFFFAOYSA-N
MW537.39 g/mol
LogP4.89
Rot. Bonds5

About 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one

1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (PubChem CID 66661620) has the molecular formula C27H22BrFN2O4 and a molecular weight of 537.39 g/mol. Its IUPAC name is 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
PubChem CID66661620
Molecular FormulaC27H22BrFN2O4
Molecular Weight537.39 g/mol
Exact Mass536.07
IUPAC Name1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(OCc5ccc(Br)cc5F)cc4)CC3)C2)c2ccncc21
InChIInChI=1S/C27H22BrFN2O4/c28-19-4-1-17(23(29)13-19)15-34-20-5-2-18(3-6-20)26(8-9-26)25(33)31-12-10-27(16-31)22-7-11-30-14-21(22)24(32)35-27/h1-7,11,13-14H,8-10,12,15-16H2
InChIKeySYZRGGIKSVGKGG-UHFFFAOYSA-N
XLogP4.89
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one (CID 66661620) is 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is O=C1OC2(CCN(C(=O)C3(c4ccc(OCc5ccc(Br)cc5F)cc4)CC3)C2)c2ccncc21.
What is the InChIKey of 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
The InChIKey is SYZRGGIKSVGKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN2O4/c28-19-4-1-17(23(29)13-19)15-34-20-5-2-18(3-6-20)26(8-9-26)25(33)31-12-10-27(16-31)22-7-11-30-14-21(22)24(32)35-27/h1-7,11,13-14H,8-10,12,15-16H2.
What are the key properties of 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one?
1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one has a molecular weight of 537.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one is sourced from PubChem (CID 66661620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).