(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H22ClN3O2 — CID 42100411

IUPAC(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1
InChIInChI=1S/C30H22ClN3O2/c1-18-6-8-20(9-7-18)29-24-16-21(12-15-25(24)33-36-29)30-34-27(23-4-2-3-5-28(23)35-30)17-26(32-34)19-10-13-22(31)14-11-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1
InChIKeyOCOLTDIOZUGZFZ-POURPWNDSA-N
MW491.98 g/mol
LogP7.70
Rot. Bonds3

About (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42100411) has the molecular formula C30H22ClN3O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42100411
Molecular FormulaC30H22ClN3O2
Molecular Weight491.98 g/mol
Exact Mass491.14
IUPAC Name(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1
InChIInChI=1S/C30H22ClN3O2/c1-18-6-8-20(9-7-18)29-24-16-21(12-15-25(24)33-36-29)30-34-27(23-4-2-3-5-28(23)35-30)17-26(32-34)19-10-13-22(31)14-11-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1
InChIKeyOCOLTDIOZUGZFZ-POURPWNDSA-N
XLogP7.70
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bS)-2-(4-methylphenyl)-5-(3-phenyl-2,1-benzoxazol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40837305
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
5-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 18874831
(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233073
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696044
(5R,10bR)-2-(4-chlorophenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844332
(5S,10bS)-5-(3-fluorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124817503
(5S,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724591
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
2-[(5R,10bS)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 11900949
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
(5R,10bR)-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453314

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42100411) is (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(-c2onc3ccc([C@H]4Oc5ccccc5[C@H]5CC(c6ccc(Cl)cc6)=NN54)cc23)cc1.
What is the InChIKey of (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is OCOLTDIOZUGZFZ-POURPWNDSA-N. The full InChI is InChI=1S/C30H22ClN3O2/c1-18-6-8-20(9-7-18)29-24-16-21(12-15-25(24)33-36-29)30-34-27(23-4-2-3-5-28(23)35-30)17-26(32-34)19-10-13-22(31)14-11-19/h2-16,27,30H,17H2,1H3/t27-,30-/m1/s1.
What are the key properties of (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 491.98 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(4-chlorophenyl)-5-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42100411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).