(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H25FN2O2 — CID 124769078

IUPAC(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H25FN2O2/c1-20-6-10-22(11-7-20)27-18-28-26-4-2-3-5-29(26)35-30(33(28)32-27)23-12-16-25(17-13-23)34-19-21-8-14-24(31)15-9-21/h2-17,28,30H,18-19H2,1H3/t28-,30-/m0/s1
InChIKeyFAEXPSOJVKFAKI-JDXGNMNLSA-N
MW464.54 g/mol
LogP6.96
Rot. Bonds5

About (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124769078) has the molecular formula C30H25FN2O2 and a molecular weight of 464.54 g/mol. Its IUPAC name is (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124769078
Molecular FormulaC30H25FN2O2
Molecular Weight464.54 g/mol
Exact Mass464.19
IUPAC Name(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H25FN2O2/c1-20-6-10-22(11-7-20)27-18-28-26-4-2-3-5-29(26)35-30(33(28)32-27)23-12-16-25(17-13-23)34-19-21-8-14-24(31)15-9-21/h2-17,28,30H,18-19H2,1H3/t28-,30-/m0/s1
InChIKeyFAEXPSOJVKFAKI-JDXGNMNLSA-N
XLogP6.96
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572
(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718297
(5S,10bS)-2-(4-fluorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916147
(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905263
(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
(5R,10bS)-5-(4-methylphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7212661
9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124769078) is (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FAEXPSOJVKFAKI-JDXGNMNLSA-N. The full InChI is InChI=1S/C30H25FN2O2/c1-20-6-10-22(11-7-20)27-18-28-26-4-2-3-5-29(26)35-30(33(28)32-27)23-12-16-25(17-13-23)34-19-21-8-14-24(31)15-9-21/h2-17,28,30H,18-19H2,1H3/t28-,30-/m0/s1.
What are the key properties of (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 464.54 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).