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

C18H23FN4O — CID 97485859

IUPAC(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1ccnc1CN1CC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1
InChIInChI=1S/C18H23FN4O/c1-22-8-6-20-17(22)11-23-7-5-18(13-23)10-16(12-24-18)21-15-4-2-3-14(19)9-15/h2-4,6,8-9,16,21H,5,7,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyVZYDSRBYCRIYAR-FUHWJXTLSA-N
MW330.41 g/mol
LogP2.40
Rot. Bonds4

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

(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97485859) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97485859
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1ccnc1CN1CC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1
InChIInChI=1S/C18H23FN4O/c1-22-8-6-20-17(22)11-23-7-5-18(13-23)10-16(12-24-18)21-15-4-2-3-14(19)9-15/h2-4,6,8-9,16,21H,5,7,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyVZYDSRBYCRIYAR-FUHWJXTLSA-N
XLogP2.40
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652465
7-[(1-methylimidazol-2-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076701
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97370963
(3R,5R)-N-(3-fluorophenyl)-7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97370968
2-[(3R,5R)-3-(3-fluoroanilino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetic acid
CID 97486903
(3S)-8-[(1-methylimidazol-2-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488035
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354
7-[(3-methylimidazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652084
(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777943
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97485859) is (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1ccnc1CN1CC[C@@]2(C[C@H](Nc3cccc(F)c3)CO2)C1.
What is the InChIKey of (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is VZYDSRBYCRIYAR-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-22-8-6-20-17(22)11-23-7-5-18(13-23)10-16(12-24-18)21-15-4-2-3-14(19)9-15/h2-4,6,8-9,16,21H,5,7,10-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 330.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97485859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).