(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C33H26N2O2 — CID 40920009

IUPAC(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5cccc6ccccc56)=NN34)cc2)cc1
InChIInChI=1S/C33H26N2O2/c1-2-9-23(10-3-1)22-36-26-19-17-25(18-20-26)33-35-31(29-14-6-7-16-32(29)37-33)21-30(34-35)28-15-8-12-24-11-4-5-13-27(24)28/h1-20,31,33H,21-22H2/t31-,33+/m0/s1
InChIKeyRDICATYNFRBIGR-CQTOTRCISA-N
MW482.58 g/mol
LogP7.66
Rot. Bonds5

About (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40920009) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40920009
Molecular FormulaC33H26N2O2
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5cccc6ccccc56)=NN34)cc2)cc1
InChIInChI=1S/C33H26N2O2/c1-2-9-23(10-3-1)22-36-26-19-17-25(18-20-26)33-35-31(29-14-6-7-16-32(29)37-33)21-30(34-35)28-15-8-12-24-11-4-5-13-27(24)28/h1-20,31,33H,21-22H2/t31-,33+/m0/s1
InChIKeyRDICATYNFRBIGR-CQTOTRCISA-N
XLogP7.66
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-1-yl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6737789
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CID 124723236
(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718297
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CID 40905263
(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
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CID 42453282
9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497967
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147122
2-[(5S,10bS)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753368

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40920009) is (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is c1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5cccc6ccccc56)=NN34)cc2)cc1.
What is the InChIKey of (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RDICATYNFRBIGR-CQTOTRCISA-N. The full InChI is InChI=1S/C33H26N2O2/c1-2-9-23(10-3-1)22-36-26-19-17-25(18-20-26)33-35-31(29-14-6-7-16-32(29)37-33)21-30(34-35)28-15-8-12-24-11-4-5-13-27(24)28/h1-20,31,33H,21-22H2/t31-,33+/m0/s1.
What are the key properties of (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 482.58 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-naphthalen-1-yl-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40920009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).