(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone

C22H23NO4 — CID 95125753

IUPAC(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
SMILESCc1c(O)cc(C(=O)N2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1O
InChIInChI=1S/C22H23NO4/c1-15-18(24)13-17(14-19(15)25)21(26)23-11-4-8-22(10-12-23)9-7-16-5-2-3-6-20(16)27-22/h2-3,5-7,9,13-14,24-25H,4,8,10-12H2,1H3/t22-/m0/s1
InChIKeyFJTCUNHBXZJXMX-QFIPXVFZSA-N
MW365.43 g/mol
LogP3.88
Rot. Bonds1

About (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone

(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone (PubChem CID 95125753) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
PubChem CID95125753
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
SMILESCc1c(O)cc(C(=O)N2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1O
InChIInChI=1S/C22H23NO4/c1-15-18(24)13-17(14-19(15)25)21(26)23-11-4-8-22(10-12-23)9-7-16-5-2-3-6-20(16)27-22/h2-3,5-7,9,13-14,24-25H,4,8,10-12H2,1H3/t22-/m0/s1
InChIKeyFJTCUNHBXZJXMX-QFIPXVFZSA-N
XLogP3.88
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one
CID 95228152
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 50960991
[2-(methylamino)-3-pyridinyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95147443
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
CID 50959341
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
N-[4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)-2-pyridinyl]acetamide
CID 108730468
3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108730474
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The IUPAC name of (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone (CID 95125753) is (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone.
What is the SMILES notation for (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The canonical SMILES for (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone is Cc1c(O)cc(C(=O)N2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1O.
What is the InChIKey of (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The InChIKey is FJTCUNHBXZJXMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-18(24)13-17(14-19(15)25)21(26)23-11-4-8-22(10-12-23)9-7-16-5-2-3-6-20(16)27-22/h2-3,5-7,9,13-14,24-25H,4,8,10-12H2,1H3/t22-/m0/s1.
What are the key properties of (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone is sourced from PubChem (CID 95125753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).