N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide

C21H15ClN4O5 — CID 167826820

IUPACN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILESO=C1CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)cc2N1
InChIInChI=1S/C21H15ClN4O5/c22-12-4-6-14(16(9-12)26-21(30)17-2-1-7-31-17)25-19(28)11-3-5-13-15(8-11)24-18(27)10-23-20(13)29/h1-9H,10H2,(H,23,29)(H,24,27)(H,25,28)(H,26,30)
InChIKeyWJYNBOSFELGUGD-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.12
Rot. Bonds4

About N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide

N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide (PubChem CID 167826820) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
PubChem CID167826820
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC NameN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
SMILESO=C1CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)cc2N1
InChIInChI=1S/C21H15ClN4O5/c22-12-4-6-14(16(9-12)26-21(30)17-2-1-7-31-17)25-19(28)11-3-5-13-15(8-11)24-18(27)10-23-20(13)29/h1-9H,10H2,(H,23,29)(H,24,27)(H,25,28)(H,26,30)
InChIKeyWJYNBOSFELGUGD-UHFFFAOYSA-N
XLogP3.12
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-[(3-fluorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 55645358
N-[5-chloro-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]phenyl]furan-2-carboxamide
CID 56582600
N-[5-chloro-2-[[3-(dimethylamino)benzoyl]amino]phenyl]furan-2-carboxamide
CID 55811826
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-[5-chloro-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 55934138
5-chloro-2-(furan-2-carbonylamino)benzoic acid
CID 16777457
N-[5-chloro-2-[(4-oxo-4-phenylbutanoyl)amino]phenyl]furan-2-carboxamide
CID 55932482
N-[4-(furan-2-carbonylamino)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55504919
N-[5-chloro-2-[[(2S)-2-methylsulfanylpropanoyl]amino]phenyl]furan-2-carboxamide
CID 94660299
N-[5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 55811858
N-[2-chloro-4-[(3-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 171982278
N-[5-chloro-2-[[2-(3-chloroanilino)-2-oxoethyl]amino]phenyl]furan-2-carboxamide
CID 60537038

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide (CID 167826820) is N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide is O=C1CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)cc2N1.
What is the InChIKey of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
The InChIKey is WJYNBOSFELGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5/c22-12-4-6-14(16(9-12)26-21(30)17-2-1-7-31-17)25-19(28)11-3-5-13-15(8-11)24-18(27)10-23-20(13)29/h1-9H,10H2,(H,23,29)(H,24,27)(H,25,28)(H,26,30).
What are the key properties of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide?
N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide has a molecular weight of 438.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 167826820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).