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

C24H19ClN2O2 — CID 11900952

IUPAC[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
SMILESCc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C24H19ClN2O2/c1-15-7-9-16(10-8-15)20-14-21-19-13-18(25)11-12-22(19)29-24(27(21)26-20)23(28)17-5-3-2-4-6-17/h2-13,21,24H,14H2,1H3/t21-,24-/m1/s1
InChIKeyJMTPYWJPKBCFEH-ZJSXRUAMSA-N
MW402.88 g/mol
LogP5.40
Rot. Bonds3

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

[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone (PubChem CID 11900952) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
PubChem CID11900952
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
SMILESCc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1
InChIInChI=1S/C24H19ClN2O2/c1-15-7-9-16(10-8-15)20-14-21-19-13-18(25)11-12-22(19)29-24(27(21)26-20)23(28)17-5-3-2-4-6-17/h2-13,21,24H,14H2,1H3/t21-,24-/m1/s1
InChIKeyJMTPYWJPKBCFEH-ZJSXRUAMSA-N
XLogP5.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(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-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
(4-chlorophenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121788
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 3121765
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[(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
[(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
(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-chlorophenyl)methanone
CID 3121763
[(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

Frequently Asked Questions

What is the IUPAC name of [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The IUPAC name of [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone (CID 11900952) is [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone.
What is the SMILES notation for [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The canonical SMILES for [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone is Cc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1.
What is the InChIKey of [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The InChIKey is JMTPYWJPKBCFEH-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c1-15-7-9-16(10-8-15)20-14-21-19-13-18(25)11-12-22(19)29-24(27(21)26-20)23(28)17-5-3-2-4-6-17/h2-13,21,24H,14H2,1H3/t21-,24-/m1/s1.
What are the key properties of [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone has a molecular weight of 402.88 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone is sourced from PubChem (CID 11900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).