N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

C28H25N5O4 — CID 51361491

IUPACN-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2N(Cc2ccccc2)C(=O)C2=NNC(=O)CC2)cc1
InChIInChI=1S/C28H25N5O4/c1-37-20-13-11-19(12-14-20)25-26(27(35)30-22-10-6-5-9-21(22)29-25)33(17-18-7-3-2-4-8-18)28(36)23-15-16-24(34)32-31-23/h2-14,26H,15-17H2,1H3,(H,30,35)(H,32,34)
InChIKeyFTUSWAOYRFEODH-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.43
Rot. Bonds6

About N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 51361491) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
PubChem CID51361491
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2N(Cc2ccccc2)C(=O)C2=NNC(=O)CC2)cc1
InChIInChI=1S/C28H25N5O4/c1-37-20-13-11-19(12-14-20)25-26(27(35)30-22-10-6-5-9-21(22)29-25)33(17-18-7-3-2-4-8-18)28(36)23-15-16-24(34)32-31-23/h2-14,26H,15-17H2,1H3,(H,30,35)(H,32,34)
InChIKeyFTUSWAOYRFEODH-UHFFFAOYSA-N
XLogP3.43
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The IUPAC name of N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 51361491) is N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is COc1ccc(C2=Nc3ccccc3NC(=O)C2N(Cc2ccccc2)C(=O)C2=NNC(=O)CC2)cc1.
What is the InChIKey of N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
The InChIKey is FTUSWAOYRFEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-37-20-13-11-19(12-14-20)25-26(27(35)30-22-10-6-5-9-21(22)29-25)33(17-18-7-3-2-4-8-18)28(36)23-15-16-24(34)32-31-23/h2-14,26H,15-17H2,1H3,(H,30,35)(H,32,34).
What are the key properties of N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?
N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 51361491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).