8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C19H21ClN4O6 — CID 146073975

IUPAC8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CCCN2C1=O
InChIInChI=1S/C19H21ClN4O6/c1-29-8-7-23-17(26)14-10-21(5-2-6-22(14)18(23)27)16(25)11-24-13-4-3-12(20)9-15(13)30-19(24)28/h3-4,9,14H,2,5-8,10-11H2,1H3
InChIKeyFHSSUIKAKPSGQJ-UHFFFAOYSA-N
MW436.85 g/mol
LogP0.76
Rot. Bonds5

About 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 146073975) has the molecular formula C19H21ClN4O6 and a molecular weight of 436.85 g/mol. Its IUPAC name is 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID146073975
Molecular FormulaC19H21ClN4O6
Molecular Weight436.85 g/mol
Exact Mass436.11
IUPAC Name8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCOCCN1C(=O)C2CN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CCCN2C1=O
InChIInChI=1S/C19H21ClN4O6/c1-29-8-7-23-17(26)14-10-21(5-2-6-22(14)18(23)27)16(25)11-24-13-4-3-12(20)9-15(13)30-19(24)28/h3-4,9,14H,2,5-8,10-11H2,1H3
InChIKeyFHSSUIKAKPSGQJ-UHFFFAOYSA-N
XLogP0.76
TPSA105.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione with MolForge

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Related Compounds

2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146073977
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
6-chloro-3-[2-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 163338632
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1-methylpiperidin-3-yl]acetamide
CID 51497975
(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124944223
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 20949278
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)acetamide
CID 8986774
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]acetamide
CID 51498344
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-cyclopropylacetamide
CID 8986163

Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 146073975) is 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is COCCN1C(=O)C2CN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CCCN2C1=O.
What is the InChIKey of 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is FHSSUIKAKPSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6/c1-29-8-7-23-17(26)14-10-21(5-2-6-22(14)18(23)27)16(25)11-24-13-4-3-12(20)9-15(13)30-19(24)28/h3-4,9,14H,2,5-8,10-11H2,1H3.
What are the key properties of 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 436.85 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-2-(2-methoxyethyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 146073975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).