6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide

C18H15BrN2O4 — CID 35131711

IUPAC6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
SMILESC[C@@H]1CCc2noc(NC(=O)c3cc(=O)c4cc(Br)ccc4o3)c2C1
InChIInChI=1S/C18H15BrN2O4/c1-9-2-4-13-11(6-9)18(25-21-13)20-17(23)16-8-14(22)12-7-10(19)3-5-15(12)24-16/h3,5,7-9H,2,4,6H2,1H3,(H,20,23)/t9-/m1/s1
InChIKeyKBSJPUJSBXREFY-SECBINFHSA-N
MW403.23 g/mol
LogP3.92
Rot. Bonds2

About 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide

6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide (PubChem CID 35131711) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
PubChem CID35131711
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
SMILESC[C@@H]1CCc2noc(NC(=O)c3cc(=O)c4cc(Br)ccc4o3)c2C1
InChIInChI=1S/C18H15BrN2O4/c1-9-2-4-13-11(6-9)18(25-21-13)20-17(23)16-8-14(22)12-7-10(19)3-5-15(12)24-16/h3,5,7-9H,2,4,6H2,1H3,(H,20,23)/t9-/m1/s1
InChIKeyKBSJPUJSBXREFY-SECBINFHSA-N
XLogP3.92
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

5-bromo-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
CID 43843020
7,8-dimethyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide
CID 35131763
5-fluoro-3-methyl-N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-benzofuran-2-carboxamide
CID 17011809
5-fluoro-3-methyl-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzofuran-2-carboxamide
CID 40947130
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]furan-2-carboxamide
CID 42280243
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062814
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 41062815
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]benzamide
CID 42279145
N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-2-phenylacetamide
CID 35343063
N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]propanamide
CID 42279932
3-methyl-N-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]butanamide
CID 42279718
6-bromo-N-(4-chlorophenyl)-4-oxochromene-2-carboxamide
CID 35181653

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide (CID 35131711) is 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide is C[C@@H]1CCc2noc(NC(=O)c3cc(=O)c4cc(Br)ccc4o3)c2C1.
What is the InChIKey of 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide?
The InChIKey is KBSJPUJSBXREFY-SECBINFHSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-9-2-4-13-11(6-9)18(25-21-13)20-17(23)16-8-14(22)12-7-10(19)3-5-15(12)24-16/h3,5,7-9H,2,4,6H2,1H3,(H,20,23)/t9-/m1/s1.
What are the key properties of 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide?
6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide has a molecular weight of 403.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 35131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).