spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C21H23N3O2 — CID 50960991

IUPACspiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C21H23N3O2/c25-20(19-16-6-3-7-17(16)22-23-19)24-13-4-10-21(12-14-24)11-9-15-5-1-2-8-18(15)26-21/h1-2,5,8-9,11H,3-4,6-7,10,12-14H2,(H,22,23)
InChIKeyMADBJZDPVHPJNK-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.37
Rot. Bonds1

About spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 50960991) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Namespiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID50960991
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namespiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C21H23N3O2/c25-20(19-16-6-3-7-17(16)22-23-19)24-13-4-10-21(12-14-24)11-9-15-5-1-2-8-18(15)26-21/h1-2,5,8-9,11H,3-4,6-7,10,12-14H2,(H,22,23)
InChIKeyMADBJZDPVHPJNK-UHFFFAOYSA-N
XLogP3.37
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
[2-(methylamino)-3-pyridinyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95147443
1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70778672
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
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
CID 50959341
spiro[indene-1,4'-piperidine]-1'-yl(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 119072765
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403

Frequently Asked Questions

What is the IUPAC name of spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 50960991) is spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCCC2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is MADBJZDPVHPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20(19-16-6-3-7-17(16)22-23-19)24-13-4-10-21(12-14-24)11-9-15-5-1-2-8-18(15)26-21/h1-2,5,8-9,11H,3-4,6-7,10,12-14H2,(H,22,23).
What are the key properties of spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 50960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).