(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C18H16BrClN2O — CID 51413868

IUPAC(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C18H16BrClN2O/c1-18(2)22-16(14-9-13(20)7-8-17(14)23-18)10-15(21-22)11-3-5-12(19)6-4-11/h3-9,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyZCYRAOLSRQCVRN-MRXNPFEDSA-N
MW391.70 g/mol
LogP5.38
Rot. Bonds1

About (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51413868) has the molecular formula C18H16BrClN2O and a molecular weight of 391.70 g/mol. Its IUPAC name is (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51413868
Molecular FormulaC18H16BrClN2O
Molecular Weight391.70 g/mol
Exact Mass390.01
IUPAC Name(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C18H16BrClN2O/c1-18(2)22-16(14-9-13(20)7-8-17(14)23-18)10-15(21-22)11-3-5-12(19)6-4-11/h3-9,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyZCYRAOLSRQCVRN-MRXNPFEDSA-N
XLogP5.38
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.70
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol
CID 98295557
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92844126
(5R,10bR)-2-(4-bromophenyl)-9-chloro-5'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 42422526
2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3891006
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
9-chloro-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550731
2-[(10bR)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136753630
9-bromo-2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazinane]-2'-one
CID 4256765

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 51413868) is (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21.
What is the InChIKey of (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZCYRAOLSRQCVRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16BrClN2O/c1-18(2)22-16(14-9-13(20)7-8-17(14)23-18)10-15(21-22)11-3-5-12(19)6-4-11/h3-9,16H,10H2,1-2H3/t16-/m1/s1.
What are the key properties of (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 391.70 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51413868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).