(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C31H32FN3O4 — CID 93136893

IUPAC(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccccc2)N3C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H32FN3O4/c1-2-22-8-10-24(11-9-22)29(37)34-18-16-31(17-19-34)35(30(38)25-12-14-26(32)15-13-25)27(21-39-31)28(36)33-20-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3,(H,33,36)/t27-/m1/s1
InChIKeyUZJRZZNXUZTCLD-HHHXNRCGSA-N
MW529.61 g/mol
LogP4.18
Rot. Bonds6

About (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136893) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93136893
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Name(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccccc2)N3C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H32FN3O4/c1-2-22-8-10-24(11-9-22)29(37)34-18-16-31(17-19-34)35(30(38)25-12-14-26(32)15-13-25)27(21-39-31)28(36)33-20-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3,(H,33,36)/t27-/m1/s1
InChIKeyUZJRZZNXUZTCLD-HHHXNRCGSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421037
(3R)-4-benzoyl-N-benzyl-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478123
N-benzyl-8-(cyclobutanecarbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820775
4-benzoyl-8-(4-ethylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820960
4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
(3S)-4-benzoyl-N-[2-(dimethylamino)ethyl]-8-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137163
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136857
N-benzyl-8-(2,2-dimethylpropanoyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955293
(3R)-N-benzyl-4-(4-methoxybenzoyl)-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137078
(3R)-N-benzyl-8-(3-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138038
8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821257
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421005

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136893) is (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CCc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccccc2)N3C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is UZJRZZNXUZTCLD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-2-22-8-10-24(11-9-22)29(37)34-18-16-31(17-19-34)35(30(38)25-12-14-26(32)15-13-25)27(21-39-31)28(36)33-20-23-6-4-3-5-7-23/h3-15,27H,2,16-21H2,1H3,(H,33,36)/t27-/m1/s1.
What are the key properties of (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).