1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C26H25BrN4O — CID 4318018

IUPAC1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESBrc1ccc2c(c1)C1CC(c3cccnc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C26H25BrN4O/c27-21-8-9-25-22(15-21)24-16-23(20-7-4-12-28-17-20)29-31(24)26(32-25)10-13-30(14-11-26)18-19-5-2-1-3-6-19/h1-9,12,15,17,24H,10-11,13-14,16,18H2
InChIKeyKJBPIWDCISRJNO-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.38
Rot. Bonds3

About 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 4318018) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID4318018
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC Name1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESBrc1ccc2c(c1)C1CC(c3cccnc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2
InChIInChI=1S/C26H25BrN4O/c27-21-8-9-25-22(15-21)24-16-23(20-7-4-12-28-17-20)29-31(24)26(32-25)10-13-30(14-11-26)18-19-5-2-1-3-6-19/h1-9,12,15,17,24H,10-11,13-14,16,18H2
InChIKeyKJBPIWDCISRJNO-UHFFFAOYSA-N
XLogP5.38
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 46859128
1'-benzyl-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3745653
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(10bR)-1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010633
(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41033481
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493433
(10bS)-9-bromo-1'-methylsulfonyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977472
4-[(10bS)-1'-benzylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 136827010
2-pyridin-3-yl-1'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3497658

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 4318018) is 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Brc1ccc2c(c1)C1CC(c3cccnc3)=NN1C1(CCN(Cc3ccccc3)CC1)O2.
What is the InChIKey of 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is KJBPIWDCISRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c27-21-8-9-25-22(15-21)24-16-23(20-7-4-12-28-17-20)29-31(24)26(32-25)10-13-30(14-11-26)18-19-5-2-1-3-6-19/h1-9,12,15,17,24H,10-11,13-14,16,18H2.
What are the key properties of 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 489.42 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 4318018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).