1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C29H24N4O7 — CID 54371400

IUPAC1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC(=O)c3ccco3)c3ccccc3N(CC(=O)c3ccco3)C2=O)c1
InChIInChI=1S/C29H24N4O7/c1-18-7-4-8-19(15-18)30-29(38)31-26-27(36)32(16-22(34)24-11-5-13-39-24)20-9-2-3-10-21(20)33(28(26)37)17-23(35)25-12-6-14-40-25/h2-15,26H,16-17H2,1H3,(H2,30,31,38)
InChIKeyUTLQQBNAINCMFF-UHFFFAOYSA-N
MW540.53 g/mol
LogP3.82
Rot. Bonds8

About 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 54371400) has the molecular formula C29H24N4O7 and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID54371400
Molecular FormulaC29H24N4O7
Molecular Weight540.53 g/mol
Exact Mass540.16
IUPAC Name1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2C(=O)N(CC(=O)c3ccco3)c3ccccc3N(CC(=O)c3ccco3)C2=O)c1
InChIInChI=1S/C29H24N4O7/c1-18-7-4-8-19(15-18)30-29(38)31-26-27(36)32(16-22(34)24-11-5-13-39-24)20-9-2-3-10-21(20)33(28(26)37)17-23(35)25-12-6-14-40-25/h2-15,26H,16-17H2,1H3,(H2,30,31,38)
InChIKeyUTLQQBNAINCMFF-UHFFFAOYSA-N
XLogP3.82
TPSA142.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
CID 19070840
4-[[5-[2-(furan-2-yl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 21201767
methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate
CID 57174346
1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201875
1-(3-methylphenyl)-3-[(3R)-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]urea
CID 22871713
1-[2-methyl-4-oxo-5-[2-oxo-2-(3,3,5,5-tetramethylpiperidin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
CID 19961763
2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
CID 54418869
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201904
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
1-[(3R)-5-[2-(8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(3-methylphenyl)urea
CID 22871711
N-tert-butyl-2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10255357

Frequently Asked Questions

What is the IUPAC name of 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 54371400) is 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2C(=O)N(CC(=O)c3ccco3)c3ccccc3N(CC(=O)c3ccco3)C2=O)c1.
What is the InChIKey of 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is UTLQQBNAINCMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7/c1-18-7-4-8-19(15-18)30-29(38)31-26-27(36)32(16-22(34)24-11-5-13-39-24)20-9-2-3-10-21(20)33(28(26)37)17-23(35)25-12-6-14-40-25/h2-15,26H,16-17H2,1H3,(H2,30,31,38).
What are the key properties of 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 540.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,5-bis[2-(furan-2-yl)-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 54371400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).