(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide

C20H26N2O4 — CID 95794519

IUPAC(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C20H26N2O4/c1-13(2)21-19(25)14(3)22-11-10-20(9-8-18(22)24)12-16(23)15-6-4-5-7-17(15)26-20/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)/t14-,20-/m1/s1
InChIKeySHIDHQNHTZUCRD-JLTOFOAXSA-N
MW358.44 g/mol
LogP2.32
Rot. Bonds3

About (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide

(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide (PubChem CID 95794519) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
PubChem CID95794519
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C20H26N2O4/c1-13(2)21-19(25)14(3)22-11-10-20(9-8-18(22)24)12-16(23)15-6-4-5-7-17(15)26-20/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)/t14-,20-/m1/s1
InChIKeySHIDHQNHTZUCRD-JLTOFOAXSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110212803
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95794521
(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 95794502
(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-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446
1-[2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanoyl]piperidine-4-carboxamide
CID 110212788
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 124813926
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
CID 110213097
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794972
(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide (CID 95794519) is (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide?
The InChIKey is SHIDHQNHTZUCRD-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)21-19(25)14(3)22-11-10-20(9-8-18(22)24)12-16(23)15-6-4-5-7-17(15)26-20/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)/t14-,20-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide?
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide has a molecular weight of 358.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 95794519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).