N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide

C20H28N4O3 — CID 110212320

IUPACN-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C20H28N4O3/c1-13(17(26)22-19(2,3)4)24-12-11-20(10-9-16(24)25)21-15-8-6-5-7-14(15)18(27)23-20/h5-8,13,21H,9-12H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyMPBMHSOXNHFYMH-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.85
Rot. Bonds2

About N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide

N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide (PubChem CID 110212320) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
PubChem CID110212320
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC NameN-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2
InChIInChI=1S/C20H28N4O3/c1-13(17(26)22-19(2,3)4)24-12-11-20(10-9-16(24)25)21-15-8-6-5-7-14(15)18(27)23-20/h5-8,13,21H,9-12H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyMPBMHSOXNHFYMH-UHFFFAOYSA-N
XLogP1.85
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
3-[2-(piperidin-1-yl)ethyl]-2-sulfanylquinazolin-4(3H)-one
CID 935390

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide?
The IUPAC name of N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide (CID 110212320) is N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide.
What is the SMILES notation for N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide?
The canonical SMILES for N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide is CC(C(=O)NC(C)(C)C)N1CCC2(CCC1=O)NC(=O)c1ccccc1N2.
What is the InChIKey of N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide?
The InChIKey is MPBMHSOXNHFYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(17(26)22-19(2,3)4)24-12-11-20(10-9-16(24)25)21-15-8-6-5-7-14(15)18(27)23-20/h5-8,13,21H,9-12H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide?
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide is sourced from PubChem (CID 110212320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).