(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C26H27FN4O3 — CID 125008232

IUPAC(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C26H27FN4O3/c1-19-28-13-16-30(19)17-20-5-2-3-6-23(20)24(32)29-14-4-11-26(12-15-29)18-31(25(33)34-26)22-9-7-21(27)8-10-22/h2-3,5-10,13,16H,4,11-12,14-15,17-18H2,1H3/t26-/m0/s1
InChIKeyUTOBWZLDZOSRBR-SANMLTNESA-N
MW462.53 g/mol
LogP4.40
Rot. Bonds4

About (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 125008232) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID125008232
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C26H27FN4O3/c1-19-28-13-16-30(19)17-20-5-2-3-6-23(20)24(32)29-14-4-11-26(12-15-29)18-31(25(33)34-26)22-9-7-21(27)8-10-22/h2-3,5-10,13,16H,4,11-12,14-15,17-18H2,1H3/t26-/m0/s1
InChIKeyUTOBWZLDZOSRBR-SANMLTNESA-N
XLogP4.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151906
3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772757
(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129457548
(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 171687451
(3R)-N-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125008722
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
(5R)-3-(4-fluorophenyl)-9-[3-(1-methylindol-3-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 125004473
[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 46955376
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
4-(4-fluorophenyl)-9-(2-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985953
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 125008232) is (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2.
What is the InChIKey of (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is UTOBWZLDZOSRBR-SANMLTNESA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-19-28-13-16-30(19)17-20-5-2-3-6-23(20)24(32)29-14-4-11-26(12-15-29)18-31(25(33)34-26)22-9-7-21(27)8-10-22/h2-3,5-10,13,16H,4,11-12,14-15,17-18H2,1H3/t26-/m0/s1.
What are the key properties of (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 462.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-fluorophenyl)-9-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 125008232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).