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

C17H18F2N4O — CID 98818288

IUPAC(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@H]2CO[C@]3(CCN(c4cccc(F)c4)C3)C2)nc1
InChIInChI=1S/C17H18F2N4O/c18-12-2-1-3-15(6-12)23-5-4-17(11-23)7-14(10-24-17)22-16-20-8-13(19)9-21-16/h1-3,6,8-9,14H,4-5,7,10-11H2,(H,20,21,22)/t14-,17-/m1/s1
InChIKeyUAQNDUBVAYDDKG-RHSMWYFYSA-N
MW332.35 g/mol
LogP2.60
Rot. Bonds3

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

(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98818288) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98818288
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cnc(N[C@H]2CO[C@]3(CCN(c4cccc(F)c4)C3)C2)nc1
InChIInChI=1S/C17H18F2N4O/c18-12-2-1-3-15(6-12)23-5-4-17(11-23)7-14(10-24-17)22-16-20-8-13(19)9-21-16/h1-3,6,8-9,14H,4-5,7,10-11H2,(H,20,21,22)/t14-,17-/m1/s1
InChIKeyUAQNDUBVAYDDKG-RHSMWYFYSA-N
XLogP2.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
7-[(4-fluorophenyl)methyl]-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645238
7-cyclopropylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134074871
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
(1-fluorocyclobutyl)-[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685195
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,2-oxazol-5-yl)methanone
CID 134074870
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 131646415
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124519926
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98818288) is (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cnc(N[C@H]2CO[C@]3(CCN(c4cccc(F)c4)C3)C2)nc1.
What is the InChIKey of (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is UAQNDUBVAYDDKG-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c18-12-2-1-3-15(6-12)23-5-4-17(11-23)7-14(10-24-17)22-16-20-8-13(19)9-21-16/h1-3,6,8-9,14H,4-5,7,10-11H2,(H,20,21,22)/t14-,17-/m1/s1.
What are the key properties of (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 332.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-(3-fluorophenyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98818288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).