(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C16H19ClFN3O4 — CID 89177935

IUPAC(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Cl)c2F)CC1
InChIInChI=1S/C16H19ClFN3O4/c1-16(2-3-16)25-15(22)21-4-9-6-23-7-10(5-21)12(9)24-14-11(18)13(17)19-8-20-14/h8-10,12H,2-7H2,1H3
InChIKeyDOLLBAFGYJEPSD-UHFFFAOYSA-N
MW371.80 g/mol
LogP2.28
Rot. Bonds3

About (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 89177935) has the molecular formula C16H19ClFN3O4 and a molecular weight of 371.80 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID89177935
Molecular FormulaC16H19ClFN3O4
Molecular Weight371.80 g/mol
Exact Mass371.10
IUPAC Name(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Cl)c2F)CC1
InChIInChI=1S/C16H19ClFN3O4/c1-16(2-3-16)25-15(22)21-4-9-6-23-7-10(5-21)12(9)24-14-11(18)13(17)19-8-20-14/h8-10,12H,2-7H2,1H3
InChIKeyDOLLBAFGYJEPSD-UHFFFAOYSA-N
XLogP2.28
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567424
(1-methylcyclopropyl) 9-[6-(2,6-dichloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567536
(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567534
(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 138980598
(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53237759
(1-methylcyclopropyl) 9-[5-chloro-6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 91274637
(1-methylcyclopropyl) 9-[5-chloro-6-(2-chloro-4-isocyanophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567531
(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567538
(1-methylcyclopropyl) 9-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 53232730
N,N-diethylethanamine;methane;(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-(5-fluoro-6-piperidin-4-yloxypyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;2-methylpropanoyl chloride
CID 162236385
(1-methylcyclopropyl) 9-[6-(2-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 88567472
(1-methylcyclopropyl) 9-[7-[2-fluoro-4-(hydroxymethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591206

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 89177935) is (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Cl)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is DOLLBAFGYJEPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4/c1-16(2-3-16)25-15(22)21-4-9-6-23-7-10(5-21)12(9)24-14-11(18)13(17)19-8-20-14/h8-10,12H,2-7H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 371.80 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 89177935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).