[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone

C25H20Cl2N2O3 — CID 93040944

IUPAC[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-3-5-16(6-4-14)23(30)25-29-22(19-11-17(26)12-20(27)24(19)32-25)13-21(28-29)15-7-9-18(31-2)10-8-15/h3-12,22,25H,13H2,1-2H3/t22-,25-/m0/s1
InChIKeyISMNVDQZCRUTBB-DHLKQENFSA-N
MW467.35 g/mol
LogP6.06
Rot. Bonds4

About [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone

[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone (PubChem CID 93040944) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
PubChem CID93040944
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-3-5-16(6-4-14)23(30)25-29-22(19-11-17(26)12-20(27)24(19)32-25)13-21(28-29)15-7-9-18(31-2)10-8-15/h3-12,22,25H,13H2,1-2H3/t22-,25-/m0/s1
InChIKeyISMNVDQZCRUTBB-DHLKQENFSA-N
XLogP6.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone
CID 92836163
[(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
[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
[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 51057137
[(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
2-[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 124824895
[(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-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 23833405
(5R,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836819

Frequently Asked Questions

What is the IUPAC name of [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone (CID 93040944) is [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone is COc1ccc(C2=NN3[C@H](C(=O)c4ccc(C)cc4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1.
What is the InChIKey of [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
The InChIKey is ISMNVDQZCRUTBB-DHLKQENFSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-14-3-5-16(6-4-14)23(30)25-29-22(19-11-17(26)12-20(27)24(19)32-25)13-21(28-29)15-7-9-18(31-2)10-8-15/h3-12,22,25H,13H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone?
[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone has a molecular weight of 467.35 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 93040944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).