(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H21ClN2O2 — CID 7471933

IUPAC(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1
InChIInChI=1S/C23H21ClN2O2/c1-14(2)15-5-7-16(8-6-15)23-26-20(13-19(25-26)22-4-3-11-27-22)18-12-17(24)9-10-21(18)28-23/h3-12,14,20,23H,13H2,1-2H3/t20-,23-/m0/s1
InChIKeyVVJSLVUHYDZGOS-REWPJTCUSA-N
MW392.89 g/mol
LogP6.30
Rot. Bonds3

About (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7471933) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7471933
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1
InChIInChI=1S/C23H21ClN2O2/c1-14(2)15-5-7-16(8-6-15)23-26-20(13-19(25-26)22-4-3-11-27-22)18-12-17(24)9-10-21(18)28-23/h3-12,14,20,23H,13H2,1-2H3/t20-,23-/m0/s1
InChIKeyVVJSLVUHYDZGOS-REWPJTCUSA-N
XLogP6.30
TPSA37.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7120190
9-chloro-5-(3,4-difluorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4246778
(5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167395
(5R,10bS)-5-(4-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555143
2-[(5S,10bS)-9-chloro-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 92836298
9-chloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3946502
9-chloro-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3267518
(5R,10bS)-9-bromo-5-(3-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838814
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836450
9-bromo-5-(2,4-dichlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3797827
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 1417171
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7471933) is (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is VVJSLVUHYDZGOS-REWPJTCUSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-14(2)15-5-7-16(8-6-15)23-26-20(13-19(25-26)22-4-3-11-27-22)18-12-17(24)9-10-21(18)28-23/h3-12,14,20,23H,13H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 392.89 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(furan-2-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7471933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).