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

C26H29ClFN3O4 — CID 42820785

IUPACN-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(C)NC(=O)C1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29ClFN3O4/c1-3-17(2)29-23(32)22-16-35-26(31(22)24(33)18-8-10-19(28)11-9-18)12-14-30(15-13-26)25(34)20-6-4-5-7-21(20)27/h4-11,17,22H,3,12-16H2,1-2H3,(H,29,32)
InChIKeyOSRHNOUWNCPSEY-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.87
Rot. Bonds5

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

N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42820785) has the molecular formula C26H29ClFN3O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID42820785
Molecular FormulaC26H29ClFN3O4
Molecular Weight501.99 g/mol
Exact Mass501.18
IUPAC NameN-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCC(C)NC(=O)C1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H29ClFN3O4/c1-3-17(2)29-23(32)22-16-35-26(31(22)24(33)18-8-10-19(28)11-9-18)12-14-30(15-13-26)25(34)20-6-4-5-7-21(20)27/h4-11,17,22H,3,12-16H2,1-2H3,(H,29,32)
InChIKeyOSRHNOUWNCPSEY-UHFFFAOYSA-N
XLogP3.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955960
(3R)-4-benzoyl-N-[(2R)-butan-2-yl]-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478128
(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
(3R)-N-[(2R)-butan-2-yl]-8-(cyclobutanecarbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144435
(3S)-8-(2-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138533
8-(2-fluorobenzoyl)-4-(4-methylbenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71954934
(3S)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136876
(3R)-8-(2,4-difluorobenzoyl)-4-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136877
(3S)-N-[(2R)-butan-2-yl]-4-(3-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144489
(3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136862
(3S)-N-[(2R)-butan-2-yl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138095

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42820785) is N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CCC(C)NC(=O)C1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is OSRHNOUWNCPSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O4/c1-3-17(2)29-23(32)22-16-35-26(31(22)24(33)18-8-10-19(28)11-9-18)12-14-30(15-13-26)25(34)20-6-4-5-7-21(20)27/h4-11,17,22H,3,12-16H2,1-2H3,(H,29,32).
What are the key properties of N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 501.99 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-8-(2-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42820785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).