(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

C19H23FN4O2 — CID 98813290

IUPAC(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(CN2CC[C@@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cc1
InChIInChI=1S/C19H23FN4O2/c1-25-17-4-2-14(3-5-17)11-24-7-6-19(13-24)8-16(12-26-19)23-18-21-9-15(20)10-22-18/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22,23)/t16-,19-/m1/s1
InChIKeyGQGJJUPTGWJLGK-VQIMIIECSA-N
MW358.42 g/mol
LogP2.47
Rot. Bonds5

About (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98813290) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98813290
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(CN2CC[C@@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cc1
InChIInChI=1S/C19H23FN4O2/c1-25-17-4-2-14(3-5-17)11-24-7-6-19(13-24)8-16(12-26-19)23-18-21-9-15(20)10-22-18/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22,23)/t16-,19-/m1/s1
InChIKeyGQGJJUPTGWJLGK-VQIMIIECSA-N
XLogP2.47
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645238
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371010
7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131644562
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813699
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
N-(5-fluoropyrimidin-2-yl)-9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171696764

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98813290) is (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is COc1ccc(CN2CC[C@@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cc1.
What is the InChIKey of (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is GQGJJUPTGWJLGK-VQIMIIECSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-25-17-4-2-14(3-5-17)11-24-7-6-19(13-24)8-16(12-26-19)23-18-21-9-15(20)10-22-18/h2-5,9-10,16H,6-8,11-13H2,1H3,(H,21,22,23)/t16-,19-/m1/s1.
What are the key properties of (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 358.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98813290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).