N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide

C13H13FN4O2 — CID 23729178

IUPACN-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
SMILESO=CNc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H13FN4O2/c14-11-3-9(17-8-19)4-12-13(11)20-2-1-18(12)6-10-5-15-7-16-10/h3-5,7-8H,1-2,6H2,(H,15,16)(H,17,19)
InChIKeyFISNFKKTOXOSMX-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.52
Rot. Bonds4

About N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide

N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide (PubChem CID 23729178) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide.

Molecular Properties

Compound NameN-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
PubChem CID23729178
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
SMILESO=CNc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H13FN4O2/c14-11-3-9(17-8-19)4-12-13(11)20-2-1-18(12)6-10-5-15-7-16-10/h3-5,7-8H,1-2,6H2,(H,15,16)(H,17,19)
InChIKeyFISNFKKTOXOSMX-UHFFFAOYSA-N
XLogP1.52
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The IUPAC name of N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide (CID 23729178) is N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide.
What is the SMILES notation for N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The canonical SMILES for N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide is O=CNc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
The InChIKey is FISNFKKTOXOSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-11-3-9(17-8-19)4-12-13(11)20-2-1-18(12)6-10-5-15-7-16-10/h3-5,7-8H,1-2,6H2,(H,15,16)(H,17,19).
What are the key properties of N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide?
N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide has a molecular weight of 276.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide is sourced from PubChem (CID 23729178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).