(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H18F2N2O2S — CID 51405944

IUPAC(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C22H18F2N2O2S/c1-2-27-19-6-3-5-14-18-12-17(20-7-4-10-29-20)25-26(18)22(28-21(14)19)13-8-9-15(23)16(24)11-13/h3-11,18,22H,2,12H2,1H3/t18-,22+/m1/s1
InChIKeyKRQMAVGWRPJGKJ-GCJKJVERSA-N
MW412.46 g/mol
LogP5.67
Rot. Bonds4

About (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51405944) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51405944
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccs3)C[C@H]21
InChIInChI=1S/C22H18F2N2O2S/c1-2-27-19-6-3-5-14-18-12-17(20-7-4-10-29-20)25-26(18)22(28-21(14)19)13-8-9-15(23)16(24)11-13/h3-11,18,22H,2,12H2,1H3/t18-,22+/m1/s1
InChIKeyKRQMAVGWRPJGKJ-GCJKJVERSA-N
XLogP5.67
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455843
(5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 8700129
methyl 4-[(5R,10bR)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456372
(5S,10bR)-5-(4-ethoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26366916
5-(3-ethoxy-4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 22332316
5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(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-methoxy-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51474638
5-(4-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121956
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
(5R,10bS)-5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456761

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51405944) is (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccs3)C[C@H]21.
What is the InChIKey of (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KRQMAVGWRPJGKJ-GCJKJVERSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-2-27-19-6-3-5-14-18-12-17(20-7-4-10-29-20)25-26(18)22(28-21(14)19)13-8-9-15(23)16(24)11-13/h3-11,18,22H,2,12H2,1H3/t18-,22+/m1/s1.
What are the key properties of (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 412.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(3,4-difluorophenyl)-7-ethoxy-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).