N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C17H16ClFN2O2 — CID 22521581

IUPACN-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C17H16ClFN2O2/c1-2-12-10-21(15-5-3-4-6-16(15)23-12)17(22)20-11-7-8-14(19)13(18)9-11/h3-9,12H,2,10H2,1H3,(H,20,22)
InChIKeyITPWAKXKSPBDNP-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.69
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 22521581) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID22521581
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C17H16ClFN2O2/c1-2-12-10-21(15-5-3-4-6-16(15)23-12)17(22)20-11-7-8-14(19)13(18)9-11/h3-9,12H,2,10H2,1H3,(H,20,22)
InChIKeyITPWAKXKSPBDNP-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521575
(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682537
6-chloro-N-(2,5-difluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521511
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
2-[4-[4-[4-[(3,4-difluorophenyl)carbamoyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064635
4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide
CID 163759003
N-(3-chloro-4-fluorophenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 84524812
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide
CID 162489954
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 22521581) is N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CCC1CN(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is ITPWAKXKSPBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2/c1-2-12-10-21(15-5-3-4-6-16(15)23-12)17(22)20-11-7-8-14(19)13(18)9-11/h3-9,12H,2,10H2,1H3,(H,20,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 334.78 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 22521581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).