(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22BrFN2O3 — CID 52509071

IUPAC(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(CC)NC(=O)[C@H]1CN(C(=O)c2cc(F)ccc2Br)c2ccccc2O1
InChIInChI=1S/C21H22BrFN2O3/c1-3-14(4-2)24-20(26)19-12-25(17-7-5-6-8-18(17)28-19)21(27)15-11-13(23)9-10-16(15)22/h5-11,14,19H,3-4,12H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyPAJDRJQUDOFVSL-LJQANCHMSA-N
MW449.32 g/mol
LogP4.30
Rot. Bonds5

About (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 52509071) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID52509071
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(CC)NC(=O)[C@H]1CN(C(=O)c2cc(F)ccc2Br)c2ccccc2O1
InChIInChI=1S/C21H22BrFN2O3/c1-3-14(4-2)24-20(26)19-12-25(17-7-5-6-8-18(17)28-19)21(27)15-11-13(23)9-10-16(15)22/h5-11,14,19H,3-4,12H2,1-2H3,(H,24,26)/t19-/m1/s1
InChIKeyPAJDRJQUDOFVSL-LJQANCHMSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 52509071) is (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(CC)NC(=O)[C@H]1CN(C(=O)c2cc(F)ccc2Br)c2ccccc2O1.
What is the InChIKey of (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PAJDRJQUDOFVSL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-3-14(4-2)24-20(26)19-12-25(17-7-5-6-8-18(17)28-19)21(27)15-11-13(23)9-10-16(15)22/h5-11,14,19H,3-4,12H2,1-2H3,(H,24,26)/t19-/m1/s1.
What are the key properties of (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 449.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-bromo-5-fluorobenzoyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 52509071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).