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

C27H22N2OS — CID 40807855

IUPAC(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C27H22N2OS/c1-31-22-14-12-19(13-15-22)27-29-25(23-8-4-5-9-26(23)30-27)17-24(28-29)21-11-10-18-6-2-3-7-20(18)16-21/h2-16,25,27H,17H2,1H3/t25-,27-/m0/s1
InChIKeyKAOIMTDNPLHELO-BDYUSTAISA-N
MW422.55 g/mol
LogP6.80
Rot. Bonds3

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

(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40807855) has the molecular formula C27H22N2OS and a molecular weight of 422.55 g/mol. Its IUPAC name is (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40807855
Molecular FormulaC27H22N2OS
Molecular Weight422.55 g/mol
Exact Mass422.15
IUPAC Name(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
InChIInChI=1S/C27H22N2OS/c1-31-22-14-12-19(13-15-22)27-29-25(23-8-4-5-9-26(23)30-27)17-24(28-29)21-11-10-18-6-2-3-7-20(18)16-21/h2-16,25,27H,17H2,1H3/t25-,27-/m0/s1
InChIKeyKAOIMTDNPLHELO-BDYUSTAISA-N
XLogP6.80
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bR)-9-chloro-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25399238
2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3798044
(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455446
(5R,10bS)-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11903202
(5R,10bR)-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11903203
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
2-naphthalen-2-yl-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23961810
(5S,10bR)-2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643919
2-naphthalen-2-yl-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3333127
(5S,10bS)-5-naphthalen-2-yl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177227
(5R,10bS)-2-naphthalen-2-yl-5-(4-octoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147069
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40807855) is (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CSc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KAOIMTDNPLHELO-BDYUSTAISA-N. The full InChI is InChI=1S/C27H22N2OS/c1-31-22-14-12-19(13-15-22)27-29-25(23-8-4-5-9-26(23)30-27)17-24(28-29)21-11-10-18-6-2-3-7-20(18)16-21/h2-16,25,27H,17H2,1H3/t25-,27-/m0/s1.
What are the key properties of (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 422.55 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40807855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).