(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C25H27ClFN3O5 — CID 93138533

IUPAC(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H27ClFN3O5/c1-34-14-11-28-22(31)21-16-35-25(30(21)23(32)17-5-4-6-18(27)15-17)9-12-29(13-10-25)24(33)19-7-2-3-8-20(19)26/h2-8,15,21H,9-14,16H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyNULUYKIVQAKSND-NRFANRHFSA-N
MW503.96 g/mol
LogP2.72
Rot. Bonds6

About (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138533) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93138533
Molecular FormulaC25H27ClFN3O5
Molecular Weight503.96 g/mol
Exact Mass503.16
IUPAC Name(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H27ClFN3O5/c1-34-14-11-28-22(31)21-16-35-25(30(21)23(32)17-5-4-6-18(27)15-17)9-12-29(13-10-25)24(33)19-7-2-3-8-20(19)26/h2-8,15,21H,9-14,16H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyNULUYKIVQAKSND-NRFANRHFSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138542
8-(2-chlorobenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821061
(3S)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137389
(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138693
(3R)-8-(3-fluorobenzoyl)-4-(3-methoxybenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138692
(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138602
(3S)-4,8-bis(4-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136999
4-(3-fluorobenzoyl)-N-(furan-2-ylmethyl)-8-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956209
(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421037
8-(3,3-dimethylbutanoyl)-N-(2-methoxyethyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955289
N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820785
8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821075

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138533) is (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1cccc(F)c1.
What is the InChIKey of (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is NULUYKIVQAKSND-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-34-14-11-28-22(31)21-16-35-25(30(21)23(32)17-5-4-6-18(27)15-17)9-12-29(13-10-25)24(33)19-7-2-3-8-20(19)26/h2-8,15,21H,9-14,16H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).