(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H16BrN3O2 — CID 7499567

IUPAC(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)o1
InChIInChI=1S/C20H16BrN3O2/c1-12-2-4-19(25-12)16-11-17-15-10-14(21)3-5-18(15)26-20(24(17)23-16)13-6-8-22-9-7-13/h2-10,17,20H,11H2,1H3/t17-,20+/m1/s1
InChIKeySSXKPJCXHIZOQD-XLIONFOSSA-N
MW410.27 g/mol
LogP4.99
Rot. Bonds2

About (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7499567) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7499567
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)o1
InChIInChI=1S/C20H16BrN3O2/c1-12-2-4-19(25-12)16-11-17-15-10-14(21)3-5-18(15)26-20(24(17)23-16)13-6-8-22-9-7-13/h2-10,17,20H,11H2,1H3/t17-,20+/m1/s1
InChIKeySSXKPJCXHIZOQD-XLIONFOSSA-N
XLogP4.99
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3736271
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41137106
2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3812377
9-bromo-5-(3,4-difluorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4307635
9-bromo-5-(3-chlorophenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3708195
(5R,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41031323
9-bromo-5-pyridin-4-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3122009
(5R,10bS)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11906945
(5S,10bR)-9-chloro-2-(5-methylfuran-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7499198
(5R,10bR)-9-bromo-2-(3-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807951
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7499567) is (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)o1.
What is the InChIKey of (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SSXKPJCXHIZOQD-XLIONFOSSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-12-2-4-19(25-12)16-11-17-15-10-14(21)3-5-18(15)26-20(24(17)23-16)13-6-8-22-9-7-13/h2-10,17,20H,11H2,1H3/t17-,20+/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 410.27 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-2-(5-methylfuran-2-yl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7499567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).