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

C17H17FN4O — CID 163874498

IUPAC6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFC1=NC=C(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)CC1
InChIInChI=1S/C17H17FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1,3,7-9,11H,2,4-6,10H2,(H,19,21)
InChIKeyPNRPYJVMZYBGMT-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.31
Rot. Bonds3

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

6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 163874498) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID163874498
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFC1=NC=C(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)CC1
InChIInChI=1S/C17H17FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1,3,7-9,11H,2,4-6,10H2,(H,19,21)
InChIKeyPNRPYJVMZYBGMT-UHFFFAOYSA-N
XLogP3.31
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Piperazine, 1-(2-methoxyphenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]-
CID 2812858
1-(3-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)benzyl)piperidine
CID 44408021
(1H-Imidazol-2-yl)-(5-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-amine
CID 9859437
1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)benzyl)piperidine
CID 10475883
(4-(1H-imidazol-4-yl)piperidin-1-yl)(3-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)methanone
CID 24896012
N-ethyl-N-(1H-imidazol-5-ylmethyl)-3-phenylmethoxyaniline
CID 24947897
[2-(4-Fluoro-phenyl)-ethyl]-(1H-imidazol-4-ylmethyl)-(4-phenoxy-benzyl)-amine
CID 44390086
1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)phenyl)piperidine
CID 44407898
3-(4-((4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)methyl)phenoxy)-N,N-dimethylpropan-1-amine
CID 44407936
4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)-N-cyclohexylbenzenamine
CID 44407943
1-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propoxy)benzyl)-4,4-difluoropiperidine
CID 44407992
3-(4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propyl)phenoxy)-N,N-dimethylpropan-1-amine
CID 44408005

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 163874498) is 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is FC1=NC=C(c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)CC1.
What is the InChIKey of 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PNRPYJVMZYBGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1,3,7-9,11H,2,4-6,10H2,(H,19,21).
What are the key properties of 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 312.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3,4-dihydropyridin-5-yl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 163874498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).