6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C25H25ClN2O4 — CID 108808862

IUPAC6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)CCCC(=O)N4)CC1)CC2=O
InChIInChI=1S/C25H25ClN2O4/c1-15-11-18(26)13-19-21(29)14-25(32-23(15)19)7-9-28(10-8-25)24(31)17-5-6-20-16(12-17)3-2-4-22(30)27-20/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,27,30)
InChIKeyIPKSVHZBBYDJJK-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.56
Rot. Bonds1

About 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108808862) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108808862
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)CCCC(=O)N4)CC1)CC2=O
InChIInChI=1S/C25H25ClN2O4/c1-15-11-18(26)13-19-21(29)14-25(32-23(15)19)7-9-28(10-8-25)24(31)17-5-6-20-16(12-17)3-2-4-22(30)27-20/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,27,30)
InChIKeyIPKSVHZBBYDJJK-UHFFFAOYSA-N
XLogP4.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethyl-1'-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69072990
6-chloro-1'-(3-chlorobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750284
1'-benzoyl-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726147
6-chloro-8-methyl-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750273
6-chloro-1'-(3-methoxybenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750281
6-chloro-7-methyl-1'-(2-oxo-1,3-dihydroindole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108809038
methyl 3-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108726226
5-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 108750293
6-chloro-8-methyl-1'-[4-(2-methylpropoxy)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726104
1'-(5-bromofuran-2-carbonyl)-6-chloro-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750296
methyl 6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726164
6-chloro-1'-(4-chloro-2-nitrobenzoyl)-8-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726234

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108808862) is 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(Cl)cc2c1OC1(CCN(C(=O)c3ccc4c(c3)CCCC(=O)N4)CC1)CC2=O.
What is the InChIKey of 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IPKSVHZBBYDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-15-11-18(26)13-19-21(29)14-25(32-23(15)19)7-9-28(10-8-25)24(31)17-5-6-20-16(12-17)3-2-4-22(30)27-20/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,27,30).
What are the key properties of 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 452.94 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-1'-(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108808862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).