(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C23H22FN3O3 — CID 54670378

IUPAC(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1F
InChIInChI=1S/C23H22FN3O3/c1-26-21-16-5-3-4-6-19(16)30-23(17(21)14-25-26)9-11-27(12-10-23)22(28)15-7-8-20(29-2)18(24)13-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXDTHFIZUSLLRRG-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.76
Rot. Bonds2

About (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 54670378) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID54670378
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1F
InChIInChI=1S/C23H22FN3O3/c1-26-21-16-5-3-4-6-19(16)30-23(17(21)14-25-26)9-11-27(12-10-23)22(28)15-7-8-20(29-2)18(24)13-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXDTHFIZUSLLRRG-UHFFFAOYSA-N
XLogP3.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 54670378) is (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is XDTHFIZUSLLRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-26-21-16-5-3-4-6-19(16)30-23(17(21)14-25-26)9-11-27(12-10-23)22(28)15-7-8-20(29-2)18(24)13-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
(3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 407.45 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 54670378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).