[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone

C24H18Cl2N2O3 — CID 11923305

IUPAC[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-30-18-9-4-14(5-10-18)20-13-21-19-12-17(26)8-11-22(19)31-24(28(21)27-20)23(29)15-2-6-16(25)7-3-15/h2-12,21,24H,13H2,1H3/t21-,24-/m1/s1
InChIKeyZJCBLQIKJKIYSO-ZJSXRUAMSA-N
MW453.33 g/mol
LogP5.75
Rot. Bonds4

About [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone

[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone (PubChem CID 11923305) has the molecular formula C24H18Cl2N2O3 and a molecular weight of 453.33 g/mol. Its IUPAC name is [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
PubChem CID11923305
Molecular FormulaC24H18Cl2N2O3
Molecular Weight453.33 g/mol
Exact Mass452.07
IUPAC Name[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C24H18Cl2N2O3/c1-30-18-9-4-14(5-10-18)20-13-21-19-12-17(26)8-11-22(19)31-24(28(21)27-20)23(29)15-2-6-16(25)7-3-15/h2-12,21,24H,13H2,1H3/t21-,24-/m1/s1
InChIKeyZJCBLQIKJKIYSO-ZJSXRUAMSA-N
XLogP5.75
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone with MolForge

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Related Compounds

[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
[2-(4-bromophenyl)-9-chloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23917606
[(5R,10bS)-9-chloro-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 92642921
[(5S,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 7387236
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[(5S,10bS)-9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92836843
[9-bromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
(9-chloro-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 23775513
[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900952
[(5R,10bS)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 11946629
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763
(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398

Frequently Asked Questions

What is the IUPAC name of [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone (CID 11923305) is [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone is COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1.
What is the InChIKey of [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
The InChIKey is ZJCBLQIKJKIYSO-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3/c1-30-18-9-4-14(5-10-18)20-13-21-19-12-17(26)8-11-22(19)31-24(28(21)27-20)23(29)15-2-6-16(25)7-3-15/h2-12,21,24H,13H2,1H3/t21-,24-/m1/s1.
What are the key properties of [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone?
[(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone has a molecular weight of 453.33 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10bR)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11923305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).