N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide

C18H28N6O4 — CID 110144974

IUPACN-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCOCC2(Cc3c(N)nc(N)nc3O2)C1
InChIInChI=1S/C18H28N6O4/c1-12(25)21-6-4-2-3-5-14(26)24-7-8-27-11-18(10-24)9-13-15(19)22-17(20)23-16(13)28-18/h2-11H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeyWYQIYEOUTNCAJL-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.13
Rot. Bonds6

About N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide

N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide (PubChem CID 110144974) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
PubChem CID110144974
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC NameN-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCOCC2(Cc3c(N)nc(N)nc3O2)C1
InChIInChI=1S/C18H28N6O4/c1-12(25)21-6-4-2-3-5-14(26)24-7-8-27-11-18(10-24)9-13-15(19)22-17(20)23-16(13)28-18/h2-11H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeyWYQIYEOUTNCAJL-UHFFFAOYSA-N
XLogP-0.13
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(6S)-2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl]-2-piperidin-4-ylethanone
CID 124999755
1-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-3-(quinazolin-4-ylamino)propan-1-one
CID 110144959
4-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl)-4-oxobutanoic acid
CID 110144942
N-[6-[(2R)-2-methylmorpholin-4-yl]-6-oxohexyl]acetamide
CID 94178807
N-(8-oxononyl)acetamide
CID 58114719
2-[2-(2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-carbonyl)phenyl]benzoic acid
CID 110076221
N-[6-[[4-amino-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylamino]hexyl]acetamide
CID 170151658
N-[4-oxo-4-(3-oxopiperazin-1-yl)butyl]acetamide
CID 134028981
N-[3-[4-[2-(4-hydroxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-oxopropyl]acetamide
CID 134788616
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
oxan-2-ylmethyl 6-acetamidohexanoate
CID 134050656

Frequently Asked Questions

What is the IUPAC name of N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide?
The IUPAC name of N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide (CID 110144974) is N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1CCOCC2(Cc3c(N)nc(N)nc3O2)C1.
What is the InChIKey of N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide?
The InChIKey is WYQIYEOUTNCAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-12(25)21-6-4-2-3-5-14(26)24-7-8-27-11-18(10-24)9-13-15(19)22-17(20)23-16(13)28-18/h2-11H2,1H3,(H,21,25)(H4,19,20,22,23).
What are the key properties of N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide?
N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide has a molecular weight of 392.46 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2',4'-diaminospiro[1,4-oxazepane-6,6'-5H-furo[2,3-d]pyrimidine]-4-yl)-6-oxohexyl]acetamide is sourced from PubChem (CID 110144974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).