(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H18FN3O2 — CID 40545385

IUPAC(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@H]21
InChIInChI=1S/C22H18FN3O2/c1-27-20-9-3-8-17-19-12-18(15-6-4-10-24-13-15)25-26(19)22(28-21(17)20)14-5-2-7-16(23)11-14/h2-11,13,19,22H,12H2,1H3/t19-,22-/m1/s1
InChIKeyMDWXDCLCEPLVHX-DENIHFKCSA-N
MW375.40 g/mol
LogP4.47
Rot. Bonds3

About (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40545385) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40545385
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@H]21
InChIInChI=1S/C22H18FN3O2/c1-27-20-9-3-8-17-19-12-18(15-6-4-10-24-13-15)25-26(19)22(28-21(17)20)14-5-2-7-16(23)11-14/h2-11,13,19,22H,12H2,1H3/t19-,22-/m1/s1
InChIKeyMDWXDCLCEPLVHX-DENIHFKCSA-N
XLogP4.47
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735118
(5S,10bR)-5-(3,4-dimethoxyphenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51448968
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955
(5S,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5S,10bS)-5-(3-chlorophenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735084
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
2-[(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753572
2-[(5R,10bR)-7-methoxy-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753590
7-ethoxy-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5183782
5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(5R,10bR)-5-(3-fluorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907329
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40545385) is (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@H](c1cccc(F)c1)N1N=C(c3cccnc3)C[C@H]21.
What is the InChIKey of (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MDWXDCLCEPLVHX-DENIHFKCSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-27-20-9-3-8-17-19-12-18(15-6-4-10-24-13-15)25-26(19)22(28-21(17)20)14-5-2-7-16(23)11-14/h2-11,13,19,22H,12H2,1H3/t19-,22-/m1/s1.
What are the key properties of (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 375.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40545385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).