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

C20H21N3O3 — CID 95125230

IUPAC(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
SMILESCOc1ncc(C(=O)N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C20H21N3O3/c1-25-19-21-13-16(14-22-19)18(24)23-11-4-8-20(10-12-23)9-7-15-5-2-3-6-17(15)26-20/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3/t20-/m1/s1
InChIKeyVKFWQZLRSRTRBI-HXUWFJFHSA-N
MW351.41 g/mol
LogP2.96
Rot. Bonds2

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

(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone (PubChem CID 95125230) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
PubChem CID95125230
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
SMILESCOc1ncc(C(=O)N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cn1
InChIInChI=1S/C20H21N3O3/c1-25-19-21-13-16(14-22-19)18(24)23-11-4-8-20(10-12-23)9-7-15-5-2-3-6-17(15)26-20/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3/t20-/m1/s1
InChIKeyVKFWQZLRSRTRBI-HXUWFJFHSA-N
XLogP2.96
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
[2-(methylamino)-3-pyridinyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95147443
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 50960991
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
CID 50959341
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one
CID 95228152
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
CID 50952558
N-[4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)-2-pyridinyl]acetamide
CID 108730468
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 126433395
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311

Frequently Asked Questions

What is the IUPAC name of (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The IUPAC name of (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone (CID 95125230) is (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone.
What is the SMILES notation for (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The canonical SMILES for (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone is COc1ncc(C(=O)N2CCC[C@@]3(C=Cc4ccccc4O3)CC2)cn1.
What is the InChIKey of (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
The InChIKey is VKFWQZLRSRTRBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-19-21-13-16(14-22-19)18(24)23-11-4-8-20(10-12-23)9-7-15-5-2-3-6-17(15)26-20/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3/t20-/m1/s1.
What are the key properties of (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone?
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone is sourced from PubChem (CID 95125230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).