3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H25FN4O3 — CID 110151906

IUPAC3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCCC2(CC1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C25H25FN4O3/c26-20-6-8-21(9-7-20)30-17-25(33-24(30)32)10-3-13-29(14-11-25)23(31)22-5-2-1-4-19(22)16-28-15-12-27-18-28/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2
InChIKeyBJYGCVFKFCJTCV-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.09
Rot. Bonds4

About 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 110151906) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID110151906
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCCC2(CC1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C25H25FN4O3/c26-20-6-8-21(9-7-20)30-17-25(33-24(30)32)10-3-13-29(14-11-25)23(31)22-5-2-1-4-19(22)16-28-15-12-27-18-28/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2
InChIKeyBJYGCVFKFCJTCV-UHFFFAOYSA-N
XLogP4.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129457548
(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 125008232
3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772757
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
[(3S)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454307
[3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 132772994
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 125004473
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541
(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129454495
4-(4-fluorophenyl)-9-(2-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985953
4-(4-fluorophenyl)-10-(thiophene-3-carbonyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 155999673

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 110151906) is 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C(c1ccccc1Cn1ccnc1)N1CCCC2(CC1)CN(c1ccc(F)cc1)C(=O)O2.
What is the InChIKey of 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is BJYGCVFKFCJTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-20-6-8-21(9-7-20)30-17-25(33-24(30)32)10-3-13-29(14-11-25)23(31)22-5-2-1-4-19(22)16-28-15-12-27-18-28/h1-2,4-9,12,15,18H,3,10-11,13-14,16-17H2.
What are the key properties of 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 448.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 110151906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).