N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H21ClFN3O3 — CID 91064260

IUPACN-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C22H21ClFN3O3/c23-17-12-16(6-7-18(17)24)21(29)27-10-8-22(9-11-27)13-19(26-30-22)20(28)25-14-15-4-2-1-3-5-15/h1-7,12-13,26H,8-11,14H2,(H,25,28)
InChIKeyYABIZWKSIDWRIW-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.19
Rot. Bonds4

About N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91064260) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91064260
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC NameN-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1
InChIInChI=1S/C22H21ClFN3O3/c23-17-12-16(6-7-18(17)24)21(29)27-10-8-22(9-11-27)13-19(26-30-22)20(28)25-14-15-4-2-1-3-5-15/h1-7,12-13,26H,8-11,14H2,(H,25,28)
InChIKeyYABIZWKSIDWRIW-UHFFFAOYSA-N
XLogP3.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
1-(3-Chlorobenzoyl)-4-(2-fluorobenzyl)piperazine
CID 717254
N-[2-(2-Chloro-phenyl)-1-(4-methyl-piperazine-1-carbonyl)-vinyl]-benzamide
CID 2208261
N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-fluorobenzamide
CID 23723257
[(2R)-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]azanium
CID 72200516
N-[(E)-2-chloro-2-(4-fluorophenyl)-1-(piperidine-1-carbonyl)vinyl]benzamide
CID 3002787
N-[(E)-2-chloro-2-phenyl-1-(piperidine-1-carbonyl)vinyl]-4-fluoro-benzamide
CID 3002798
3-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 4799556
3-chloro-N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylbenzamide
CID 23723677
N-[[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]methyl]-4-fluorobenzamide
CID 24792073

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91064260) is N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccccc1)C1=CC2(CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ON1.
What is the InChIKey of N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is YABIZWKSIDWRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-17-12-16(6-7-18(17)24)21(29)27-10-8-22(9-11-27)13-19(26-30-22)20(28)25-14-15-4-2-1-3-5-15/h1-7,12-13,26H,8-11,14H2,(H,25,28).
What are the key properties of N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(3-chloro-4-fluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91064260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).