6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

C21H23ClN2O4 — CID 110213643

IUPAC6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCC(=O)N1CCN(C(=O)C2C3CCC4(CC(=O)c5cc(Cl)ccc5O4)C32)CC1
InChIInChI=1S/C21H23ClN2O4/c1-12(25)23-6-8-24(9-7-23)20(27)18-14-4-5-21(19(14)18)11-16(26)15-10-13(22)2-3-17(15)28-21/h2-3,10,14,18-19H,4-9,11H2,1H3
InChIKeyBXWWWXURMTUKLA-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.39
Rot. Bonds1

About 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 110213643) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID110213643
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCC(=O)N1CCN(C(=O)C2C3CCC4(CC(=O)c5cc(Cl)ccc5O4)C32)CC1
InChIInChI=1S/C21H23ClN2O4/c1-12(25)23-6-8-24(9-7-23)20(27)18-14-4-5-21(19(14)18)11-16(26)15-10-13(22)2-3-17(15)28-21/h2-3,10,14,18-19H,4-9,11H2,1H3
InChIKeyBXWWWXURMTUKLA-UHFFFAOYSA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one with MolForge

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Related Compounds

(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059611
(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827469
(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124808748
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124913708
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124791528

Frequently Asked Questions

What is the IUPAC name of 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 110213643) is 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is CC(=O)N1CCN(C(=O)C2C3CCC4(CC(=O)c5cc(Cl)ccc5O4)C32)CC1.
What is the InChIKey of 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is BXWWWXURMTUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12(25)23-6-8-24(9-7-23)20(27)18-14-4-5-21(19(14)18)11-16(26)15-10-13(22)2-3-17(15)28-21/h2-3,10,14,18-19H,4-9,11H2,1H3.
What are the key properties of 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 402.88 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 110213643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).