(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane

C22H30FN3O2 — CID 110154668

IUPAC(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(Cc1cncn1C)CCO2
InChIInChI=1S/C22H30FN3O2/c1-16(2)20-10-22(14-27-21(20)17-4-6-18(23)7-5-17)13-26(8-9-28-22)12-19-11-24-15-25(19)3/h4-7,11,15-16,20-21H,8-10,12-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHHJUEYLPBPCMBS-FKBYEOEOSA-N
MW387.50 g/mol
LogP3.56
Rot. Bonds4

About (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane

(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane (PubChem CID 110154668) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
PubChem CID110154668
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane
SMILESCC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(Cc1cncn1C)CCO2
InChIInChI=1S/C22H30FN3O2/c1-16(2)20-10-22(14-27-21(20)17-4-6-18(23)7-5-17)13-26(8-9-28-22)12-19-11-24-15-25(19)3/h4-7,11,15-16,20-21H,8-10,12-14H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyHHJUEYLPBPCMBS-FKBYEOEOSA-N
XLogP3.56
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane with MolForge

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Related Compounds

1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 110154792
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492264
(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492263
[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-(4-hydroxyphenyl)methanone
CID 110154731
(6R)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492089
(2-chlorophenyl)-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
CID 110154827
(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492090
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110154911
(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492020
1-[(4-fluorophenyl)methyl]-7-[(3-methylimidazol-4-yl)methyl]-1,7-diazaspiro[3.4]octane
CID 134072680
7-[(3-methylimidazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652084
(3R,5R)-N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778078

Frequently Asked Questions

What is the IUPAC name of (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane (CID 110154668) is (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane is CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccc(F)cc1)CN(Cc1cncn1C)CCO2.
What is the InChIKey of (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is HHJUEYLPBPCMBS-FKBYEOEOSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-16(2)20-10-22(14-27-21(20)17-4-6-18(23)7-5-17)13-26(8-9-28-22)12-19-11-24-15-25(19)3/h4-7,11,15-16,20-21H,8-10,12-14H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane?
(6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 387.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,10S)-9-(4-fluorophenyl)-4-[(3-methylimidazol-4-yl)methyl]-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 110154668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).