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

C18H21FN4O — CID 98778038

IUPAC(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@H]2CO[C@@]3(CCN(Cc4ccccc4)C3)C2)nc1
InChIInChI=1S/C18H21FN4O/c19-15-9-20-17(21-10-15)22-16-8-18(24-12-16)6-7-23(13-18)11-14-4-2-1-3-5-14/h1-5,9-10,16H,6-8,11-13H2,(H,20,21,22)/t16-,18+/m1/s1
InChIKeyICMVJZKGICGCLS-AEFFLSMTSA-N
MW328.39 g/mol
LogP2.46
Rot. Bonds4

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

(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98778038) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98778038
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@H]2CO[C@@]3(CCN(Cc4ccccc4)C3)C2)nc1
InChIInChI=1S/C18H21FN4O/c19-15-9-20-17(21-10-15)22-16-8-18(24-12-16)6-7-23(13-18)11-14-4-2-1-3-5-14/h1-5,9-10,16H,6-8,11-13H2,(H,20,21,22)/t16-,18+/m1/s1
InChIKeyICMVJZKGICGCLS-AEFFLSMTSA-N
XLogP2.46
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689944
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
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
(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-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171697134
(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818288

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98778038) is (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cnc(N[C@H]2CO[C@@]3(CCN(Cc4ccccc4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is ICMVJZKGICGCLS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H21FN4O/c19-15-9-20-17(21-10-15)22-16-8-18(24-12-16)6-7-23(13-18)11-14-4-2-1-3-5-14/h1-5,9-10,16H,6-8,11-13H2,(H,20,21,22)/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 328.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98778038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).