[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone

C17H20FN5O2 — CID 56886209

IUPAC[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(N3CCC(F)CC3)c2CC1
InChIInChI=1S/C17H20FN5O2/c18-12-1-6-22(7-2-12)16-13-3-8-23(9-4-14(13)19-11-20-16)17(24)15-5-10-25-21-15/h5,10-12H,1-4,6-9H2
InChIKeyHAFWTNFVDUYLNB-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.64
Rot. Bonds2

About [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone

[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone (PubChem CID 56886209) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
PubChem CID56886209
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone
SMILESO=C(c1ccon1)N1CCc2ncnc(N3CCC(F)CC3)c2CC1
InChIInChI=1S/C17H20FN5O2/c18-12-1-6-22(7-2-12)16-13-3-8-23(9-4-14(13)19-11-20-16)17(24)15-5-10-25-21-15/h5,10-12H,1-4,6-9H2
InChIKeyHAFWTNFVDUYLNB-UHFFFAOYSA-N
XLogP1.64
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone (CID 56886209) is [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone is O=C(c1ccon1)N1CCc2ncnc(N3CCC(F)CC3)c2CC1.
What is the InChIKey of [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
The InChIKey is HAFWTNFVDUYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-12-1-6-22(7-2-12)16-13-3-8-23(9-4-14(13)19-11-20-16)17(24)15-5-10-25-21-15/h5,10-12H,1-4,6-9H2.
What are the key properties of [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone?
[4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone has a molecular weight of 345.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 56886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).