8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

C12H12FN3O — CID 23729431

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1cccc2c1OCCN2Cc1cnc[nH]1
InChIInChI=1S/C12H12FN3O/c13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9/h1-3,6,8H,4-5,7H2,(H,14,15)
InChIKeyPCMNELIFTSQKRN-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.95
Rot. Bonds2

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 23729431) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID23729431
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1cccc2c1OCCN2Cc1cnc[nH]1
InChIInChI=1S/C12H12FN3O/c13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9/h1-3,6,8H,4-5,7H2,(H,14,15)
InChIKeyPCMNELIFTSQKRN-UHFFFAOYSA-N
XLogP1.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 23729431) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is Fc1cccc2c1OCCN2Cc1cnc[nH]1.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PCMNELIFTSQKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-10-2-1-3-11-12(10)17-5-4-16(11)7-9-6-14-8-15-9/h1-3,6,8H,4-5,7H2,(H,14,15).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 233.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 23729431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).