(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C20H23ClN3O2+ — CID 6972668

IUPAC(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CC[NH+](C)CC2)o1
InChIInChI=1S/C20H22ClN3O2/c1-13-3-5-19(25-13)16-12-17-15-11-14(21)4-6-18(15)26-20(24(17)22-16)7-9-23(2)10-8-20/h3-6,11,17H,7-10,12H2,1-2H3/p+1/t17-/m1/s1
InChIKeyPVQUUIHYNIBRRC-QGZVFWFLSA-O
MW372.88 g/mol
LogP2.79
Rot. Bonds1

About (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 6972668) has the molecular formula C20H23ClN3O2+ and a molecular weight of 372.88 g/mol. Its IUPAC name is (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID6972668
Molecular FormulaC20H23ClN3O2+
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CC[NH+](C)CC2)o1
InChIInChI=1S/C20H22ClN3O2/c1-13-3-5-19(25-13)16-12-17-15-11-14(21)4-6-18(15)26-20(24(17)22-16)7-9-23(2)10-8-20/h3-6,11,17H,7-10,12H2,1-2H3/p+1/t17-/m1/s1
InChIKeyPVQUUIHYNIBRRC-QGZVFWFLSA-O
XLogP2.79
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

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Related Compounds

(10bS)-9-bromo-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972673
(10bR)-9-bromo-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 7731752
(10bS)-9-bromo-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177485
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
(10bR)-1'-benzyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493943
(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
9-chloro-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6954473
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bS)-9-chloro-1'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1271450

Frequently Asked Questions

What is the IUPAC name of (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 6972668) is (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CC[NH+](C)CC2)o1.
What is the InChIKey of (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is PVQUUIHYNIBRRC-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H22ClN3O2/c1-13-3-5-19(25-13)16-12-17-15-11-14(21)4-6-18(15)26-20(24(17)22-16)7-9-23(2)10-8-20/h3-6,11,17H,7-10,12H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 372.88 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-chloro-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 6972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).