(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H18FN5O — CID 97403624

IUPAC(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@@H]32)nc1
InChIInChI=1S/C15H18FN5O/c16-12-7-18-15(19-8-12)21-5-6-22-14-11(1-2-13(14)21)9-20-4-3-17-10-20/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2/t11-,13+,14-/m1/s1
InChIKeyJDRAHXOWXAXKNN-KWCYVHTRSA-N
MW303.34 g/mol
LogP1.50
Rot. Bonds3

About (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97403624) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97403624
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@@H]32)nc1
InChIInChI=1S/C15H18FN5O/c16-12-7-18-15(19-8-12)21-5-6-22-14-11(1-2-13(14)21)9-20-4-3-17-10-20/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2/t11-,13+,14-/m1/s1
InChIKeyJDRAHXOWXAXKNN-KWCYVHTRSA-N
XLogP1.50
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
2-(5-Fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
CID 131652268
(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
CID 98780285
(4aR,7S,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520941
(4aR,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520942
(4aS,7S,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520943
(1S,4R,7R)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
CID 124784017
(4aS,7aR)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124784599
(1R,4S,7R)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
CID 124869144
(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
CID 124869145
4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131656144
2-(5-Fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
CID 131656790

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97403624) is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cnc(N2CCO[C@@H]3[C@@H](Cn4ccnc4)CC[C@@H]32)nc1.
What is the InChIKey of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JDRAHXOWXAXKNN-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H18FN5O/c16-12-7-18-15(19-8-12)21-5-6-22-14-11(1-2-13(14)21)9-20-4-3-17-10-20/h3-4,7-8,10-11,13-14H,1-2,5-6,9H2/t11-,13+,14-/m1/s1.
What are the key properties of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 303.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97403624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).