isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone

C24H22N2O2 — CID 50959341

IUPACisoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
SMILESO=C(c1cccc2cnccc12)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C24H22N2O2/c27-23(21-7-3-6-19-17-25-14-10-20(19)21)26-15-4-11-24(13-16-26)12-9-18-5-1-2-8-22(18)28-24/h1-3,5-10,12,14,17H,4,11,13,15-16H2
InChIKeyINTGJJFYWJNXNY-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.71
Rot. Bonds1

About isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone

isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone (PubChem CID 50959341) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone.

Molecular Properties

Compound Nameisoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
PubChem CID50959341
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Nameisoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
SMILESO=C(c1cccc2cnccc12)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C24H22N2O2/c27-23(21-7-3-6-19-17-25-14-10-20(19)21)26-15-4-11-24(13-16-26)12-9-18-5-1-2-8-22(18)28-24/h1-3,5-10,12,14,17H,4,11,13,15-16H2
InChIKeyINTGJJFYWJNXNY-UHFFFAOYSA-N
XLogP4.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
[2-(methylamino)-3-pyridinyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95147443
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 50960991
2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one
CID 95228152
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318
2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885380
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612

Frequently Asked Questions

What is the IUPAC name of isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone?
The IUPAC name of isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone (CID 50959341) is isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone.
What is the SMILES notation for isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone?
The canonical SMILES for isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone is O=C(c1cccc2cnccc12)N1CCCC2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone?
The InChIKey is INTGJJFYWJNXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c27-23(21-7-3-6-19-17-25-14-10-20(19)21)26-15-4-11-24(13-16-26)12-9-18-5-1-2-8-22(18)28-24/h1-3,5-10,12,14,17H,4,11,13,15-16H2.
What are the key properties of isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone?
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone is sourced from PubChem (CID 50959341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).