(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C28H22Cl2N2O3 — CID 92837067

IUPAC(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC
InChIInChI=1S/C28H22Cl2N2O3/c1-33-25-10-9-19(12-26(25)34-2)28-32-24(21-13-20(29)14-22(30)27(21)35-28)15-23(31-32)18-8-7-16-5-3-4-6-17(16)11-18/h3-14,24,28H,15H2,1-2H3/t24-,28-/m1/s1
InChIKeyWDHSTKRINVGGAT-UFHPHHKVSA-N
MW505.40 g/mol
LogP7.41
Rot. Bonds4

About (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837067) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837067
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC Name(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC
InChIInChI=1S/C28H22Cl2N2O3/c1-33-25-10-9-19(12-26(25)34-2)28-32-24(21-13-20(29)14-22(30)27(21)35-28)15-23(31-32)18-8-7-16-5-3-4-6-17(16)11-18/h3-14,24,28H,15H2,1-2H3/t24-,28-/m1/s1
InChIKeyWDHSTKRINVGGAT-UFHPHHKVSA-N
XLogP7.41
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837088
(5S,10bS)-7,9-dichloro-5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720432
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124783580
5-(1,3-benzodioxol-5-yl)-7,9-dichloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4610147
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98142307
(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724055
(5R,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454552
(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454548
7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3272595
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11947520

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837067) is (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1OC.
What is the InChIKey of (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WDHSTKRINVGGAT-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-33-25-10-9-19(12-26(25)34-2)28-32-24(21-13-20(29)14-22(30)27(21)35-28)15-23(31-32)18-8-7-16-5-3-4-6-17(16)11-18/h3-14,24,28H,15H2,1-2H3/t24-,28-/m1/s1.
What are the key properties of (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 505.40 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).