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

C14H16FN5O2 — CID 59261324

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
SMILESCO/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H16FN5O2/c1-21-19-14(16)9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyAOAXZEIPHIIVIO-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.21
Rot. Bonds4

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

8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide (PubChem CID 59261324) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
PubChem CID59261324
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
SMILESCO/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H16FN5O2/c1-21-19-14(16)9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyAOAXZEIPHIIVIO-UHFFFAOYSA-N
XLogP1.21
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide (CID 59261324) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide is CO/N=C(\N)c1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
The InChIKey is AOAXZEIPHIIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-21-19-14(16)9-4-11(15)13-12(5-9)20(2-3-22-13)7-10-6-17-8-18-10/h4-6,8H,2-3,7H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide?
8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide has a molecular weight of 305.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide is sourced from PubChem (CID 59261324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).