1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine

C28H38F2N6O2 — CID 139410470

IUPAC1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine
SMILESC=N/C(=N/c1ccc(OCCN(C)C)cn1)N/C(=C(\C)F)c1cc(F)c2c(c1)N(C(C)CC)CC(C)(C)O2
InChIInChI=1S/C28H38F2N6O2/c1-9-18(2)36-17-28(4,5)38-26-22(30)14-20(15-23(26)36)25(19(3)29)34-27(31-6)33-24-11-10-21(16-32-24)37-13-12-35(7)8/h10-11,14-16,18H,6,9,12-13,17H2,1-5,7-8H3,(H,32,33,34)/b25-19+
InChIKeyKUVKDVAPYDSCTB-NCELDCMTSA-N
MW528.65 g/mol
LogP5.57
Rot. Bonds9

About 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine

1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine (PubChem CID 139410470) has the molecular formula C28H38F2N6O2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine.

Molecular Properties

Compound Name1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine
PubChem CID139410470
Molecular FormulaC28H38F2N6O2
Molecular Weight528.65 g/mol
Exact Mass528.30
IUPAC Name1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine
SMILESC=N/C(=N/c1ccc(OCCN(C)C)cn1)N/C(=C(\C)F)c1cc(F)c2c(c1)N(C(C)CC)CC(C)(C)O2
InChIInChI=1S/C28H38F2N6O2/c1-9-18(2)36-17-28(4,5)38-26-22(30)14-20(15-23(26)36)25(19(3)29)34-27(31-6)33-24-11-10-21(16-32-24)37-13-12-35(7)8/h10-11,14-16,18H,6,9,12-13,17H2,1-5,7-8H3,(H,32,33,34)/b25-19+
InChIKeyKUVKDVAPYDSCTB-NCELDCMTSA-N
XLogP5.57
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine?
The IUPAC name of 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine (CID 139410470) is 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine.
What is the SMILES notation for 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine?
The canonical SMILES for 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine is C=N/C(=N/c1ccc(OCCN(C)C)cn1)N/C(=C(\C)F)c1cc(F)c2c(c1)N(C(C)CC)CC(C)(C)O2.
What is the InChIKey of 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine?
The InChIKey is KUVKDVAPYDSCTB-NCELDCMTSA-N. The full InChI is InChI=1S/C28H38F2N6O2/c1-9-18(2)36-17-28(4,5)38-26-22(30)14-20(15-23(26)36)25(19(3)29)34-27(31-6)33-24-11-10-21(16-32-24)37-13-12-35(7)8/h10-11,14-16,18H,6,9,12-13,17H2,1-5,7-8H3,(H,32,33,34)/b25-19+.
What are the key properties of 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine?
1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine has a molecular weight of 528.65 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-fluoroprop-1-enyl]-2-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-3-methylideneguanidine is sourced from PubChem (CID 139410470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).