(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

C17H23FN4O2 — CID 131685304

IUPAC(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(N1CCOC2C(CNc3ncccn3)CCC21)C1(F)CCC1
InChIInChI=1S/C17H23FN4O2/c18-17(5-1-6-17)15(23)22-9-10-24-14-12(3-4-13(14)22)11-21-16-19-7-2-8-20-16/h2,7-8,12-14H,1,3-6,9-11H2,(H,19,20,21)
InChIKeyBAJOIHCRNVEFCD-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.79
Rot. Bonds4

About (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone

(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (PubChem CID 131685304) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
PubChem CID131685304
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
SMILESO=C(N1CCOC2C(CNc3ncccn3)CCC21)C1(F)CCC1
InChIInChI=1S/C17H23FN4O2/c18-17(5-1-6-17)15(23)22-9-10-24-14-12(3-4-13(14)22)11-21-16-19-7-2-8-20-16/h2,7-8,12-14H,1,3-6,9-11H2,(H,19,20,21)
InChIKeyBAJOIHCRNVEFCD-UHFFFAOYSA-N
XLogP1.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone with MolForge

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
(3aS,4R,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97364994
(2S,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366665
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366895
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
CID 97379846
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388455
(3aS,4S,7aS)-N-(2-methoxyethyl)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 98810469
(1-Fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685292
(3,3-Difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(1-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131686679
(3-Fluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131687521
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The IUPAC name of (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone (CID 131685304) is (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone.
What is the SMILES notation for (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The canonical SMILES for (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is O=C(N1CCOC2C(CNc3ncccn3)CCC21)C1(F)CCC1.
What is the InChIKey of (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
The InChIKey is BAJOIHCRNVEFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c18-17(5-1-6-17)15(23)22-9-10-24-14-12(3-4-13(14)22)11-21-16-19-7-2-8-20-16/h2,7-8,12-14H,1,3-6,9-11H2,(H,19,20,21).
What are the key properties of (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone?
(1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone has a molecular weight of 334.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclobutyl)-[7-[(pyrimidin-2-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone is sourced from PubChem (CID 131685304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).