(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H15Br2ClN2O — CID 98132001

IUPAC(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1Br)O2
InChIInChI=1S/C22H15Br2ClN2O/c23-14-7-5-13(6-8-14)19-12-20-17-11-15(25)9-10-21(17)28-22(27(20)26-19)16-3-1-2-4-18(16)24/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyRTWVCFFFKYAYRG-UNMCSNQZSA-N
MW518.64 g/mol
LogP7.11
Rot. Bonds2

About (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98132001) has the molecular formula C22H15Br2ClN2O and a molecular weight of 518.64 g/mol. Its IUPAC name is (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98132001
Molecular FormulaC22H15Br2ClN2O
Molecular Weight518.64 g/mol
Exact Mass515.92
IUPAC Name(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1Br)O2
InChIInChI=1S/C22H15Br2ClN2O/c23-14-7-5-13(6-8-14)19-12-20-17-11-15(25)9-10-21(17)28-22(27(20)26-19)16-3-1-2-4-18(16)24/h1-11,20,22H,12H2/t20-,22-/m0/s1
InChIKeyRTWVCFFFKYAYRG-UNMCSNQZSA-N
XLogP7.11
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
2-[(5S,10bR)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 7182188
(5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844651
2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121731
(5R,10bR)-2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453321
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98132001) is (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc2c(c1)[C@@H]1CC(c3ccc(Br)cc3)=NN1[C@H](c1ccccc1Br)O2.
What is the InChIKey of (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RTWVCFFFKYAYRG-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H15Br2ClN2O/c23-14-7-5-13(6-8-14)19-12-20-17-11-15(25)9-10-21(17)28-22(27(20)26-19)16-3-1-2-4-18(16)24/h1-11,20,22H,12H2/t20-,22-/m0/s1.
What are the key properties of (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 518.64 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(2-bromophenyl)-2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98132001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).