(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H21FN4O3S — CID 98777943

IUPAC(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC[C@@]3(C[C@@H](Nc4cccc(F)c4)CO3)C2)c1
InChIInChI=1S/C17H21FN4O3S/c1-21-9-16(19-12-21)26(23,24)22-6-5-17(11-22)8-15(10-25-17)20-14-4-2-3-13(18)7-14/h2-4,7,9,12,15,20H,5-6,8,10-11H2,1H3/t15-,17-/m1/s1
InChIKeyQDWWNGYKIKDNNI-NVXWUHKLSA-N
MW380.45 g/mol
LogP1.59
Rot. Bonds4

About (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98777943) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98777943
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC[C@@]3(C[C@@H](Nc4cccc(F)c4)CO3)C2)c1
InChIInChI=1S/C17H21FN4O3S/c1-21-9-16(19-12-21)26(23,24)22-6-5-17(11-22)8-15(10-25-17)20-14-4-2-3-13(18)7-14/h2-4,7,9,12,15,20H,5-6,8,10-11H2,1H3/t15-,17-/m1/s1
InChIKeyQDWWNGYKIKDNNI-NVXWUHKLSA-N
XLogP1.59
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-7-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485844
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485859
N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652465
2-[(3R,5R)-3-(3-fluoroanilino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetic acid
CID 97486903
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
(3R)-3-methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 97450737
(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405476
(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
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98777943) is (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1cnc(S(=O)(=O)N2CC[C@@]3(C[C@@H](Nc4cccc(F)c4)CO3)C2)c1.
What is the InChIKey of (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is QDWWNGYKIKDNNI-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-21-9-16(19-12-21)26(23,24)22-6-5-17(11-22)8-15(10-25-17)20-14-4-2-3-13(18)7-14/h2-4,7,9,12,15,20H,5-6,8,10-11H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 380.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(3-fluorophenyl)-7-(1-methylimidazol-4-yl)sulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).