[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C26H28FN3O3 — CID 58550773

IUPAC[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)(C)C)cc2F)CC1
InChIInChI=1S/C26H28FN3O3/c1-25(2,3)32-17-9-10-18(21(27)15-17)24(31)30-13-11-26(12-14-30)20-16-28-29(4)23(20)19-7-5-6-8-22(19)33-26/h5-10,15-16H,11-14H2,1-4H3
InChIKeyZVXMRZGAYKNNBF-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.93
Rot. Bonds2

About [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58550773) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58550773
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)(C)C)cc2F)CC1
InChIInChI=1S/C26H28FN3O3/c1-25(2,3)32-17-9-10-18(21(27)15-17)24(31)30-13-11-26(12-14-30)20-16-28-29(4)23(20)19-7-5-6-8-22(19)33-26/h5-10,15-16H,11-14H2,1-4H3
InChIKeyZVXMRZGAYKNNBF-UHFFFAOYSA-N
XLogP4.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58550773) is [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)(C)C)cc2F)CC1.
What is the InChIKey of [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is ZVXMRZGAYKNNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-25(2,3)32-17-9-10-18(21(27)15-17)24(31)30-13-11-26(12-14-30)20-16-28-29(4)23(20)19-7-5-6-8-22(19)33-26/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 449.53 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58550773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).