N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride

C23H24ClN3O2 — CID 139054512

IUPACN-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride
SMILESCc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)C[NH+]=C2c1ccccc1.[Cl-]
InChIInChI=1S/C23H23N3O2.ClH/c1-16-8-9-20-21(12-16)26(2)19(14-25-23(27)18-10-11-28-15-18)13-24-22(20)17-6-4-3-5-7-17;/h3-12,15,19H,13-14H2,1-2H3,(H,25,27);1H/t19-;/m1./s1
InChIKeyIUAHEDVSZJQWDY-FSRHSHDFSA-N
MW409.92 g/mol
LogP-1.24
Rot. Bonds4

About N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride

N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride (PubChem CID 139054512) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride.

Molecular Properties

Compound NameN-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride
PubChem CID139054512
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC NameN-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride
SMILESCc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)C[NH+]=C2c1ccccc1.[Cl-]
InChIInChI=1S/C23H23N3O2.ClH/c1-16-8-9-20-21(12-16)26(2)19(14-25-23(27)18-10-11-28-15-18)13-24-22(20)17-6-4-3-5-7-17;/h3-12,15,19H,13-14H2,1-2H3,(H,25,27);1H/t19-;/m1./s1
InChIKeyIUAHEDVSZJQWDY-FSRHSHDFSA-N
XLogP-1.24
TPSA59.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]furan-3-carboxamide
CID 139057277
N-[3-(2,4-dimethylphenyl)propyl]furan-3-carboxamide
CID 24532417
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-[2-(methylamino)propyl]furan-3-carboxamide
CID 103512728
N-[[5-(4-fluorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
CID 3068727
N-[3-(2-fluoro-4-methylanilino)-3-oxopropyl]furan-3-carboxamide
CID 38741621
N-[(1R,2R)-2-hydroxy-4-[(2-phenylimidazol-1-yl)methyl]cyclopentyl]furan-3-carboxamide
CID 146110580
N-[2-oxo-2-[2-[2-(2-phenylphenoxy)acetyl]hydrazinyl]ethyl]furan-3-carboxamide
CID 55648126
N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]furan-3-carboxamide
CID 131921279
N-[[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl]methyl]benzamide
CID 10494166
N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 129006338
(2R)-3-(furan-3-carbonylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45267547

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride?
The IUPAC name of N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride (CID 139054512) is N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride.
What is the SMILES notation for N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride?
The canonical SMILES for N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride is Cc1ccc2c(c1)N(C)[C@@H](CNC(=O)c1ccoc1)C[NH+]=C2c1ccccc1.[Cl-].
What is the InChIKey of N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride?
The InChIKey is IUAHEDVSZJQWDY-FSRHSHDFSA-N. The full InChI is InChI=1S/C23H23N3O2.ClH/c1-16-8-9-20-21(12-16)26(2)19(14-25-23(27)18-10-11-28-15-18)13-24-22(20)17-6-4-3-5-7-17;/h3-12,15,19H,13-14H2,1-2H3,(H,25,27);1H/t19-;/m1./s1.
What are the key properties of N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride?
N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride has a molecular weight of 409.92 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,8-dimethyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-4-ium-2-yl]methyl]furan-3-carboxamide chloride is sourced from PubChem (CID 139054512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).