(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C28H30N2O4 — CID 42418550

IUPAC(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1
InChIInChI=1S/C28H30N2O4/c1-4-5-16-33-22-12-8-20(9-13-22)28-30-26(24-17-23(32-3)14-15-27(24)34-28)18-25(29-30)19-6-10-21(31-2)11-7-19/h6-15,17,26,28H,4-5,16,18H2,1-3H3/t26-,28-/m1/s1
InChIKeyWXTWOWUTTPBKTO-IXCJQBJRSA-N
MW458.56 g/mol
LogP6.12
Rot. Bonds8

About (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42418550) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42418550
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1
InChIInChI=1S/C28H30N2O4/c1-4-5-16-33-22-12-8-20(9-13-22)28-30-26(24-17-23(32-3)14-15-27(24)34-28)18-25(29-30)19-6-10-21(31-2)11-7-19/h6-15,17,26,28H,4-5,16,18H2,1-3H3/t26-,28-/m1/s1
InChIKeyWXTWOWUTTPBKTO-IXCJQBJRSA-N
XLogP6.12
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922916
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342841
9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 21210640
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41316975
(5S,10bS)-9-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7389914
(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40979700
9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616872
9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3758040
(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831389
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159
9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3789077
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42418550) is (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc([C@H]2Oc3ccc(OC)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1.
What is the InChIKey of (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WXTWOWUTTPBKTO-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-4-5-16-33-22-12-8-20(9-13-22)28-30-26(24-17-23(32-3)14-15-27(24)34-28)18-25(29-30)19-6-10-21(31-2)11-7-19/h6-15,17,26,28H,4-5,16,18H2,1-3H3/t26-,28-/m1/s1.
What are the key properties of (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 458.56 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42418550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).