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

C22H25ClN2O — CID 11915767

IUPAC(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCC1=NN2[C@@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C22H25ClN2O/c1-2-3-4-5-8-18-15-20-19-9-6-7-10-21(19)26-22(25(20)24-18)16-11-13-17(23)14-12-16/h6-7,9-14,20,22H,2-5,8,15H2,1H3/t20-,22+/m0/s1
InChIKeyKLBPIDLYDHSJTG-RBBKRZOGSA-N
MW368.91 g/mol
LogP6.50
Rot. Bonds6

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

(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 11915767) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID11915767
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCCCC1=NN2[C@@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C22H25ClN2O/c1-2-3-4-5-8-18-15-20-19-9-6-7-10-21(19)26-22(25(20)24-18)16-11-13-17(23)14-12-16/h6-7,9-14,20,22H,2-5,8,15H2,1H3/t20-,22+/m0/s1
InChIKeyKLBPIDLYDHSJTG-RBBKRZOGSA-N
XLogP6.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 11915767) is (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCC1=NN2[C@@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]2C1.
What is the InChIKey of (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KLBPIDLYDHSJTG-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-2-3-4-5-8-18-15-20-19-9-6-7-10-21(19)26-22(25(20)24-18)16-11-13-17(23)14-12-16/h6-7,9-14,20,22H,2-5,8,15H2,1H3/t20-,22+/m0/s1.
What are the key properties of (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 368.91 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-5-(4-chlorophenyl)-2-hexyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 11915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).