N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C21H26FN3O2 — CID 46397293

IUPACN-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1COc2ccc(C(=O)NCCN(C)C)cc2N1Cc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c1-15-14-27-20-8-7-17(21(26)23-9-10-24(2)3)12-19(20)25(15)13-16-5-4-6-18(22)11-16/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyYIHYDUNWDXQVPA-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.90
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 46397293) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID46397293
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1COc2ccc(C(=O)NCCN(C)C)cc2N1Cc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c1-15-14-27-20-8-7-17(21(26)23-9-10-24(2)3)12-19(20)25(15)13-16-5-4-6-18(22)11-16/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyYIHYDUNWDXQVPA-UHFFFAOYSA-N
XLogP2.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 46397293) is N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CC1COc2ccc(C(=O)NCCN(C)C)cc2N1Cc1cccc(F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is YIHYDUNWDXQVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15-14-27-20-8-7-17(21(26)23-9-10-24(2)3)12-19(20)25(15)13-16-5-4-6-18(22)11-16/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46397293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).