8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide

C13H14FN5O — CID 23729198

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
SMILES[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H14FN5O/c14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9/h3-5,7H,1-2,6H2,(H3,15,16)(H,17,18)
InChIKeyLCZCTUBQDAYSAS-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.23
Rot. Bonds3

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide

8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide (PubChem CID 23729198) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
PubChem CID23729198
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
SMILES[H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H14FN5O/c14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9/h3-5,7H,1-2,6H2,(H3,15,16)(H,17,18)
InChIKeyLCZCTUBQDAYSAS-UHFFFAOYSA-N
XLogP1.23
TPSA91.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-6-carboximidamide?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide (CID 23729198) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide is [H]/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
The InChIKey is LCZCTUBQDAYSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-10-3-8(13(15)16)4-11-12(10)20-2-1-19(11)6-9-5-17-7-18-9/h3-5,7H,1-2,6H2,(H3,15,16)(H,17,18).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide has a molecular weight of 275.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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-6-carboximidamide is sourced from PubChem (CID 23729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).