(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H18ClN3O2 — CID 99735118

IUPAC(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccnc3)C[C@@H]21
InChIInChI=1S/C22H18ClN3O2/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-/m0/s1
InChIKeyIVVFVJUPPOZOKR-UGKGYDQZSA-N
MW391.86 g/mol
LogP4.99
Rot. Bonds3

About (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 99735118) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID99735118
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccnc3)C[C@@H]21
InChIInChI=1S/C22H18ClN3O2/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-/m0/s1
InChIKeyIVVFVJUPPOZOKR-UGKGYDQZSA-N
XLogP4.99
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-5-(3-chlorophenyl)-7-ethoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99735084
(5R,10bR)-5-(3-fluorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545385
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955
(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,10bS)-7-methoxy-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167345
(5S,10bS)-7-methoxy-2-phenyl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7493635
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838700
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
2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(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 (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 99735118) is (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccnc3)C[C@@H]21.
What is the InChIKey of (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is IVVFVJUPPOZOKR-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H18ClN3O2/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-/m0/s1.
What are the key properties of (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 391.86 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(3-chlorophenyl)-7-methoxy-2-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 99735118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).