N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide

C17H20FN3O2 — CID 155878118

IUPACN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
SMILESCN(C)Cc1noc2c1CC(NC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H20FN3O2/c1-21(2)10-15-14-9-13(7-8-16(14)23-20-15)19-17(22)11-3-5-12(18)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,19,22)
InChIKeyBOUGCCOKMYHWMU-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.16
Rot. Bonds4

About N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide (PubChem CID 155878118) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
PubChem CID155878118
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide
SMILESCN(C)Cc1noc2c1CC(NC(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C17H20FN3O2/c1-21(2)10-15-14-9-13(7-8-16(14)23-20-15)19-17(22)11-3-5-12(18)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,19,22)
InChIKeyBOUGCCOKMYHWMU-UHFFFAOYSA-N
XLogP2.16
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 155877431
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methoxypropanamide
CID 155876750
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-3-methylbutanamide
CID 155871917
3,4-difluoro-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzamide
CID 155872072
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
5-benzamido-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155872314
N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
CID 155875834
2-methyl-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-1,3-thiazole-4-carboxamide
CID 155871562
N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-2-carboxamide
CID 155870871
5-[(1-methylpyrazole-3-carbonyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871461
N-(cyclopropylmethyl)-5-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871127

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide (CID 155878118) is N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide is CN(C)Cc1noc2c1CC(NC(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide?
The InChIKey is BOUGCCOKMYHWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-21(2)10-15-14-9-13(7-8-16(14)23-20-15)19-17(22)11-3-5-12(18)6-4-11/h3-6,13H,7-10H2,1-2H3,(H,19,22).
What are the key properties of N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide?
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide has a molecular weight of 317.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 155878118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).