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

C30H22Cl2N2O2 — CID 92836163

IUPAC[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone
SMILESCc1ccc(C2=NN3[C@@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C30H22Cl2N2O2/c1-18-7-9-21(10-8-18)26-17-27-24-15-23(31)16-25(32)29(24)36-30(34(27)33-26)28(35)22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1
InChIKeyBIVFACSBXHHOLK-POURPWNDSA-N
MW513.42 g/mol
LogP7.72
Rot. Bonds4

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

[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone (PubChem CID 92836163) has the molecular formula C30H22Cl2N2O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone
PubChem CID92836163
Molecular FormulaC30H22Cl2N2O2
Molecular Weight513.42 g/mol
Exact Mass512.11
IUPAC Name[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone
SMILESCc1ccc(C2=NN3[C@@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C30H22Cl2N2O2/c1-18-7-9-21(10-8-18)26-17-27-24-15-23(31)16-25(32)29(24)36-30(34(27)33-26)28(35)22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1
InChIKeyBIVFACSBXHHOLK-POURPWNDSA-N
XLogP7.72
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900952
[(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-chlorophenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121788
[(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
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
7,9-dichloro-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4648999
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11900916
[(5S,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 7387080
(5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836213
(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765

Frequently Asked Questions

What is the IUPAC name of [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(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) is [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone is Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(-c5ccccc5)cc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1.
What is the InChIKey of [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone?
The InChIKey is BIVFACSBXHHOLK-POURPWNDSA-N. The full InChI is InChI=1S/C30H22Cl2N2O2/c1-18-7-9-21(10-8-18)26-17-27-24-15-23(31)16-25(32)29(24)36-30(34(27)33-26)28(35)22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1.
What are the key properties of [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone?
[(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone has a molecular weight of 513.42 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10bR)-7,9-dichloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 92836163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).