1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one

C20H21ClN2O2 — CID 164694401

IUPAC1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(Cc3ccc(Cl)cn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H21ClN2O2/c21-15-6-7-16(22-13-15)14-23-10-3-8-20(9-11-23)12-18(24)17-4-1-2-5-19(17)25-20/h1-2,4-7,13H,3,8-12,14H2
InChIKeyUBDUELVLHVYRGV-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.13
Rot. Bonds2

About 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one

1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164694401) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164694401
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(Cc3ccc(Cl)cn3)CC2)Oc2ccccc21
InChIInChI=1S/C20H21ClN2O2/c21-15-6-7-16(22-13-15)14-23-10-3-8-20(9-11-23)12-18(24)17-4-1-2-5-19(17)25-20/h1-2,4-7,13H,3,8-12,14H2
InChIKeyUBDUELVLHVYRGV-UHFFFAOYSA-N
XLogP4.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164693461
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
CID 166599635
(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932444
1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757646
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(4-chlorobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585858
1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
CID 165420390

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one (CID 164694401) is 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one is O=C1CC2(CCCN(Cc3ccc(Cl)cn3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is UBDUELVLHVYRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-15-6-7-16(22-13-15)14-23-10-3-8-20(9-11-23)12-18(24)17-4-1-2-5-19(17)25-20/h1-2,4-7,13H,3,8-12,14H2.
What are the key properties of 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one?
1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 356.85 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164694401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).