4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide

C27H29FN4O4 — CID 66662098

IUPAC4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H29FN4O4/c1-29-25(35)31-14-12-30(13-15-31)18-6-7-21(22(28)16-18)26(8-9-26)24(34)32-11-10-27(17-32)20-5-3-2-4-19(20)23(33)36-27/h2-7,16H,8-15,17H2,1H3,(H,29,35)/t27-/m0/s1
InChIKeyLEWNSJZHPFRPHX-MHZLTWQESA-N
MW492.55 g/mol
LogP2.62
Rot. Bonds3

About 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide

4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide (PubChem CID 66662098) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide
PubChem CID66662098
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H29FN4O4/c1-29-25(35)31-14-12-30(13-15-31)18-6-7-21(22(28)16-18)26(8-9-26)24(34)32-11-10-27(17-32)20-5-3-2-4-19(20)23(33)36-27/h2-7,16H,8-15,17H2,1H3,(H,29,35)/t27-/m0/s1
InChIKeyLEWNSJZHPFRPHX-MHZLTWQESA-N
XLogP2.62
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide (CID 66662098) is 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1.
What is the InChIKey of 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is LEWNSJZHPFRPHX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-29-25(35)31-14-12-30(13-15-31)18-6-7-21(22(28)16-18)26(8-9-26)24(34)32-11-10-27(17-32)20-5-3-2-4-19(20)23(33)36-27/h2-7,16H,8-15,17H2,1H3,(H,29,35)/t27-/m0/s1.
What are the key properties of 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide?
4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 66662098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).