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

C21H14ClF2N3O — CID 40545399

IUPAC(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccncc4)=NN32)cc1F
InChIInChI=1S/C21H14ClF2N3O/c22-14-2-4-20-15(10-14)19-11-18(12-5-7-25-8-6-12)26-27(19)21(28-20)13-1-3-16(23)17(24)9-13/h1-10,19,21H,11H2/t19-,21-/m0/s1
InChIKeyKYVMVWMHBQXYKR-FPOVZHCZSA-N
MW397.81 g/mol
LogP5.26
Rot. Bonds2

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

(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40545399) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40545399
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC Name(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccncc4)=NN32)cc1F
InChIInChI=1S/C21H14ClF2N3O/c22-14-2-4-20-15(10-14)19-11-18(12-5-7-25-8-6-12)26-27(19)21(28-20)13-1-3-16(23)17(24)9-13/h1-10,19,21H,11H2/t19-,21-/m0/s1
InChIKeyKYVMVWMHBQXYKR-FPOVZHCZSA-N
XLogP5.26
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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CID 136698642
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CID 3433409
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40545399) is (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccncc4)=NN32)cc1F.
What is the InChIKey of (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KYVMVWMHBQXYKR-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c22-14-2-4-20-15(10-14)19-11-18(12-5-7-25-8-6-12)26-27(19)21(28-20)13-1-3-16(23)17(24)9-13/h1-10,19,21H,11H2/t19-,21-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 397.81 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).