N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C22H19BrFN3O3 — CID 150617134

IUPACN-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(Br)cc2C1)c1cc2n(n1)CCC(c1ccccc1F)O2
InChIInChI=1S/C22H19BrFN3O3/c23-14-5-6-19-13(9-14)10-15(12-29-19)25-22(28)18-11-21-27(26-18)8-7-20(30-21)16-3-1-2-4-17(16)24/h1-6,9,11,15,20H,7-8,10,12H2,(H,25,28)/t15-,20?/m1/s1
InChIKeyIVCWBEOQRSNOLC-IWPPFLRJSA-N
MW472.31 g/mol
LogP4.04
Rot. Bonds3

About N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 150617134) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID150617134
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC NameN-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(N[C@H]1COc2ccc(Br)cc2C1)c1cc2n(n1)CCC(c1ccccc1F)O2
InChIInChI=1S/C22H19BrFN3O3/c23-14-5-6-19-13(9-14)10-15(12-29-19)25-22(28)18-11-21-27(26-18)8-7-20(30-21)16-3-1-2-4-17(16)24/h1-6,9,11,15,20H,7-8,10,12H2,(H,25,28)/t15-,20?/m1/s1
InChIKeyIVCWBEOQRSNOLC-IWPPFLRJSA-N
XLogP4.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 150617134) is N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(N[C@H]1COc2ccc(Br)cc2C1)c1cc2n(n1)CCC(c1ccccc1F)O2.
What is the InChIKey of N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is IVCWBEOQRSNOLC-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-14-5-6-19-13(9-14)10-15(12-29-19)25-22(28)18-11-21-27(26-18)8-7-20(30-21)16-3-1-2-4-17(16)24/h1-6,9,11,15,20H,7-8,10,12H2,(H,25,28)/t15-,20?/m1/s1.
What are the key properties of N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 472.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-6-bromo-3,4-dihydro-2H-chromen-3-yl]-5-(2-fluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 150617134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).