(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C20H20Cl2N2O3 — CID 51982469

IUPAC(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC3(C)C)cc1OC
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2)24-16(13-8-12(21)9-14(22)19(13)27-20)10-15(23-24)11-5-6-17(25-3)18(7-11)26-4/h5-9,16H,10H2,1-4H3/t16-/m0/s1
InChIKeyJFBGKDMFPHZKFE-INIZCTEOSA-N
MW407.30 g/mol
LogP5.29
Rot. Bonds3

About (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51982469) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51982469
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC3(C)C)cc1OC
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2)24-16(13-8-12(21)9-14(22)19(13)27-20)10-15(23-24)11-5-6-17(25-3)18(7-11)26-4/h5-9,16H,10H2,1-4H3/t16-/m0/s1
InChIKeyJFBGKDMFPHZKFE-INIZCTEOSA-N
XLogP5.29
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 51982469) is (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC3(C)C)cc1OC.
What is the InChIKey of (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JFBGKDMFPHZKFE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-20(2)24-16(13-8-12(21)9-14(22)19(13)27-20)10-15(23-24)11-5-6-17(25-3)18(7-11)26-4/h5-9,16H,10H2,1-4H3/t16-/m0/s1.
What are the key properties of (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 407.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51982469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).