2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide

C21H29N3O4 — CID 110213097

IUPAC2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NC(C)C)CC1)O2
InChIInChI=1S/C21H29N3O4/c1-13(2)23-19(26)15(4)24-10-9-21(8-7-18(24)25)12-22-20(27)16-11-14(3)5-6-17(16)28-21/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyVGLTVOBFSJQGLI-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.78
Rot. Bonds3

About 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide

2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide (PubChem CID 110213097) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
PubChem CID110213097
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
SMILESCc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NC(C)C)CC1)O2
InChIInChI=1S/C21H29N3O4/c1-13(2)23-19(26)15(4)24-10-9-21(8-7-18(24)25)12-22-20(27)16-11-14(3)5-6-17(16)28-21/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,22,27)(H,23,26)
InChIKeyVGLTVOBFSJQGLI-UHFFFAOYSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
CID 110213089
N-(furan-2-ylmethyl)-2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)propanamide
CID 110213088
1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 110213101
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
(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
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
N-(1,1-dioxothiolan-3-yl)-2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanamide
CID 110213165
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 124827507
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 95794953
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide (CID 110213097) is 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide is Cc1ccc2c(c1)C(=O)NCC1(CCC(=O)N(C(C)C(=O)NC(C)C)CC1)O2.
What is the InChIKey of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide?
The InChIKey is VGLTVOBFSJQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)23-19(26)15(4)24-10-9-21(8-7-18(24)25)12-22-20(27)16-11-14(3)5-6-17(16)28-21/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,22,27)(H,23,26).
What are the key properties of 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide?
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide has a molecular weight of 387.48 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 110213097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).