(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

C10H10FN5O — CID 167249810

IUPAC(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)OC[C@H](Cc1nn[nH]n1)N2
InChIInChI=1S/C10H10FN5O/c11-6-1-2-8-9(3-6)17-5-7(12-8)4-10-13-15-16-14-10/h1-3,7,12H,4-5H2,(H,13,14,15,16)/t7-/m0/s1
InChIKeyGHYHAIHTFQKAJL-ZETCQYMHSA-N
MW235.22 g/mol
LogP0.75
Rot. Bonds2

About (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 167249810) has the molecular formula C10H10FN5O and a molecular weight of 235.22 g/mol. Its IUPAC name is (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID167249810
Molecular FormulaC10H10FN5O
Molecular Weight235.22 g/mol
Exact Mass235.09
IUPAC Name(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1ccc2c(c1)OC[C@H](Cc1nn[nH]n1)N2
InChIInChI=1S/C10H10FN5O/c11-6-1-2-8-9(3-6)17-5-7(12-8)4-10-13-15-16-14-10/h1-3,7,12H,4-5H2,(H,13,14,15,16)/t7-/m0/s1
InChIKeyGHYHAIHTFQKAJL-ZETCQYMHSA-N
XLogP0.75
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 167249810) is (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is Fc1ccc2c(c1)OC[C@H](Cc1nn[nH]n1)N2.
What is the InChIKey of (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is GHYHAIHTFQKAJL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10FN5O/c11-6-1-2-8-9(3-6)17-5-7(12-8)4-10-13-15-16-14-10/h1-3,7,12H,4-5H2,(H,13,14,15,16)/t7-/m0/s1.
What are the key properties of (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 235.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-3-(2H-tetrazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 167249810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).