(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H25ClN4O3 — CID 129457548

IUPAC(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2
InChIInChI=1S/C25H25ClN4O3/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/t25-/m1/s1
InChIKeyPXWYYNHXONPWAW-RUZDIDTESA-N
MW464.95 g/mol
LogP4.61
Rot. Bonds4

About (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 129457548) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID129457548
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1ccccc1Cn1ccnc1)N1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2
InChIInChI=1S/C25H25ClN4O3/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/t25-/m1/s1
InChIKeyPXWYYNHXONPWAW-RUZDIDTESA-N
XLogP4.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.61
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
(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
(5R)-3-(4-chlorophenyl)-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125025104
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
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
(5R)-3-(4-chlorophenyl)-7-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125021100
[2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
CID 16747937
(5S)-3-(4-chlorophenyl)-7-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129455940
9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151259

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 129457548) is (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C(c1ccccc1Cn1ccnc1)N1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2.
What is the InChIKey of (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is PXWYYNHXONPWAW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25ClN4O3/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/t25-/m1/s1.
What are the key properties of (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 464.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(4-chlorophenyl)-9-[2-(imidazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 129457548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).