9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C22H17ClFN3O — CID 4230499

IUPAC9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccncc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21
InChIInChI=1S/C22H17ClFN3O/c1-22(15-8-10-25-11-9-15)27-20(18-12-16(23)4-7-21(18)28-22)13-19(26-27)14-2-5-17(24)6-3-14/h2-12,20H,13H2,1H3
InChIKeyMEEQXGJIRPPVHM-UHFFFAOYSA-N
MW393.85 g/mol
LogP5.29
Rot. Bonds2

About 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4230499) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4230499
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccncc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21
InChIInChI=1S/C22H17ClFN3O/c1-22(15-8-10-25-11-9-15)27-20(18-12-16(23)4-7-21(18)28-22)13-19(26-27)14-2-5-17(24)6-3-14/h2-12,20H,13H2,1H3
InChIKeyMEEQXGJIRPPVHM-UHFFFAOYSA-N
XLogP5.29
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 4230499) is 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccncc2)Oc2ccc(Cl)cc2C2CC(c3ccc(F)cc3)=NN21.
What is the InChIKey of 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MEEQXGJIRPPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-22(15-8-10-25-11-9-15)27-20(18-12-16(23)4-7-21(18)28-22)13-19(26-27)14-2-5-17(24)6-3-14/h2-12,20H,13H2,1H3.
What are the key properties of 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 393.85 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-fluorophenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4230499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).