7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine

C17H14ClF2N5O2 — CID 177336829

IUPAC7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(CN2CCOc3cc(Cl)c(F)c(-c4nn[nH]n4)c32)cc1F
InChIInChI=1S/C17H14ClF2N5O2/c1-26-12-3-2-9(6-11(12)19)8-25-4-5-27-13-7-10(18)15(20)14(16(13)25)17-21-23-24-22-17/h2-3,6-7H,4-5,8H2,1H3,(H,21,22,23,24)
InChIKeyAXYGRHZACKAMCX-UHFFFAOYSA-N
MW393.78 g/mol
LogP3.21
Rot. Bonds4

About 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine

7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 177336829) has the molecular formula C17H14ClF2N5O2 and a molecular weight of 393.78 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID177336829
Molecular FormulaC17H14ClF2N5O2
Molecular Weight393.78 g/mol
Exact Mass393.08
IUPAC Name7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(CN2CCOc3cc(Cl)c(F)c(-c4nn[nH]n4)c32)cc1F
InChIInChI=1S/C17H14ClF2N5O2/c1-26-12-3-2-9(6-11(12)19)8-25-4-5-27-13-7-10(18)15(20)14(16(13)25)17-21-23-24-22-17/h2-3,6-7H,4-5,8H2,1H3,(H,21,22,23,24)
InChIKeyAXYGRHZACKAMCX-UHFFFAOYSA-N
XLogP3.21
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-1-[(3,4-difluorophenyl)methyl]-6-fluoro-7-(2H-tetrazol-5-yl)-2,3-dihydroindole
CID 177336970
1-[5-(2,6-dichloro-4-fluorophenyl)-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-8-yl]ethanol
CID 151701022
2-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydropyrazol-5-amine
CID 20511335
4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine
CID 135217700
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64883584
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,4-benzodiazepin-5-one
CID 136520306
5-(2,6-dimethoxyphenyl)-2H-tetrazole
CID 10726952
3'-[(3-fluoro-4-methoxyphenyl)methyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4883616
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 2564712
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine (CID 177336829) is 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine is COc1ccc(CN2CCOc3cc(Cl)c(F)c(-c4nn[nH]n4)c32)cc1F.
What is the InChIKey of 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AXYGRHZACKAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N5O2/c1-26-12-3-2-9(6-11(12)19)8-25-4-5-27-13-7-10(18)15(20)14(16(13)25)17-21-23-24-22-17/h2-3,6-7H,4-5,8H2,1H3,(H,21,22,23,24).
What are the key properties of 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 393.78 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 177336829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).