(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide

C23H31N3O5 — CID 95794521

IUPAC(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCN1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C23H31N3O5/c1-17(22(29)24-9-11-25-12-14-30-15-13-25)26-10-8-23(7-6-21(26)28)16-19(27)18-4-2-3-5-20(18)31-23/h2-5,17H,6-16H2,1H3,(H,24,29)/t17-,23-/m0/s1
InChIKeyUGKSZTJAZAHFGG-SBUREZEXSA-N
MW429.52 g/mol
LogP1.24
Rot. Bonds5

About (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide

(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 95794521) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID95794521
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCN1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C23H31N3O5/c1-17(22(29)24-9-11-25-12-14-30-15-13-25)26-10-8-23(7-6-21(26)28)16-19(27)18-4-2-3-5-20(18)31-23/h2-5,17H,6-16H2,1H3,(H,24,29)/t17-,23-/m0/s1
InChIKeyUGKSZTJAZAHFGG-SBUREZEXSA-N
XLogP1.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
CID 92562568
(2R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92603462
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 44525327
1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110212803
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 124813926
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(3-methylbutanoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585824
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95794481
2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
CID 110213146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 95794521) is (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide is C[C@@H](C(=O)NCCN1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is UGKSZTJAZAHFGG-SBUREZEXSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-17(22(29)24-9-11-25-12-14-30-15-13-25)26-10-8-23(7-6-21(26)28)16-19(27)18-4-2-3-5-20(18)31-23/h2-5,17H,6-16H2,1H3,(H,24,29)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide?
(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 429.52 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 95794521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).