(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H24N2O3 — CID 41410922

IUPAC(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@H](c1ccco1)N1N=C(c3ccc(C)c(C)c3)C[C@H]21
InChIInChI=1S/C24H24N2O3/c1-4-27-21-8-5-7-18-20-14-19(17-11-10-15(2)16(3)13-17)25-26(20)24(29-23(18)21)22-9-6-12-28-22/h5-13,20,24H,4,14H2,1-3H3/t20-,24-/m1/s1
InChIKeyIMVIJRBHWOGFFB-HYBUGGRVSA-N
MW388.47 g/mol
LogP5.54
Rot. Bonds4

About (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41410922) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41410922
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@H](c1ccco1)N1N=C(c3ccc(C)c(C)c3)C[C@H]21
InChIInChI=1S/C24H24N2O3/c1-4-27-21-8-5-7-18-20-14-19(17-11-10-15(2)16(3)13-17)25-26(20)24(29-23(18)21)22-9-6-12-28-22/h5-13,20,24H,4,14H2,1-3H3/t20-,24-/m1/s1
InChIKeyIMVIJRBHWOGFFB-HYBUGGRVSA-N
XLogP5.54
TPSA47.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bS)-7-ethoxy-2-(4-ethoxyphenyl)-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41410721
3-[7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 18585252
(5S,10bS)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100831422
(5S,10bR)-7-ethoxy-2-(4-methylphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474590
3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474634
3-[(5R,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 41410880
5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616886
(5S,10bS)-5-(2-chlorophenyl)-7-ethoxy-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99736878
3-[(5S,10bR)-7-ethoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 51474632
(5S,10bR)-7-ethoxy-5-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455708
2-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135901381
2-[5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135760521

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41410922) is (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@H](c1ccco1)N1N=C(c3ccc(C)c(C)c3)C[C@H]21.
What is the InChIKey of (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is IMVIJRBHWOGFFB-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-4-27-21-8-5-7-18-20-14-19(17-11-10-15(2)16(3)13-17)25-26(20)24(29-23(18)21)22-9-6-12-28-22/h5-13,20,24H,4,14H2,1-3H3/t20-,24-/m1/s1.
What are the key properties of (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 388.47 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(3,4-dimethylphenyl)-7-ethoxy-5-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41410922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).