1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C28H28FN3O2 — CID 5111279

IUPAC1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1NC(c3ccc(F)cc3)=CC21
InChIInChI=1S/C28H28FN3O2/c1-33-26-9-5-8-23-25-18-24(21-10-12-22(29)13-11-21)30-32(25)28(34-27(23)26)14-16-31(17-15-28)19-20-6-3-2-4-7-20/h2-13,18,25,30H,14-17,19H2,1H3
InChIKeyKAYQXPDQWIDRFQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.12
Rot. Bonds4

About 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 5111279) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID5111279
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1NC(c3ccc(F)cc3)=CC21
InChIInChI=1S/C28H28FN3O2/c1-33-26-9-5-8-23-25-18-24(21-10-12-22(29)13-11-21)30-32(25)28(34-27(23)26)14-16-31(17-15-28)19-20-6-3-2-4-7-20/h2-13,18,25,30H,14-17,19H2,1H3
InChIKeyKAYQXPDQWIDRFQ-UHFFFAOYSA-N
XLogP5.12
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4135234
1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290404
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2021583
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
(10bR)-1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794179
1-benzyl-4'-methoxyspiro[piperidine-4,9'-xanthene];hydrochloride
CID 70578492
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
3-benzyl-11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
CID 153204590
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 5111279) is 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc2c1OC1(CCN(Cc3ccccc3)CC1)N1NC(c3ccc(F)cc3)=CC21.
What is the InChIKey of 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is KAYQXPDQWIDRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-33-26-9-5-8-23-25-18-24(21-10-12-22(29)13-11-21)30-32(25)28(34-27(23)26)14-16-31(17-15-28)19-20-6-3-2-4-7-20/h2-13,18,25,30H,14-17,19H2,1H3.
What are the key properties of 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 457.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 5111279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).