2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C24H28ClN3O — CID 3721635

IUPAC2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Cl)cc3)CC21
InChIInChI=1S/C24H28ClN3O/c1-16(2)27-13-11-24(12-14-27)28-22(20-6-4-5-17(3)23(20)29-24)15-21(26-28)18-7-9-19(25)10-8-18/h4-10,16,22H,11-15H2,1-3H3
InChIKeyCCURQVIDEDJLLQ-UHFFFAOYSA-N
MW409.96 g/mol
LogP5.39
Rot. Bonds2

About 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3721635) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3721635
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Cl)cc3)CC21
InChIInChI=1S/C24H28ClN3O/c1-16(2)27-13-11-24(12-14-27)28-22(20-6-4-5-17(3)23(20)29-24)15-21(26-28)18-7-9-19(25)10-8-18/h4-10,16,22H,11-15H2,1-3H3
InChIKeyCCURQVIDEDJLLQ-UHFFFAOYSA-N
XLogP5.39
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10bS)-2-(4-chlorophenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493590
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7448130
9-chloro-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731
(10bS)-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7431118
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
2-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550996
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
(10bR)-2-(2,4-dimethoxyphenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41014227
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
(10bS)-2-(furan-2-yl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493925
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
1'-methyl-2-(4-propan-2-ylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3327307

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3721635) is 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Cc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(Cl)cc3)CC21.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is CCURQVIDEDJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O/c1-16(2)27-13-11-24(12-14-27)28-22(20-6-4-5-17(3)23(20)29-24)15-21(26-28)18-7-9-19(25)10-8-18/h4-10,16,22H,11-15H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 409.96 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3721635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).