[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

C18H23N3O2 — CID 97325252

IUPAC[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(CN)o1
InChIInChI=1S/C18H23N3O2/c1-3-14-12-20(2)16-7-5-4-6-13(16)11-21(14)18(22)17-9-8-15(10-19)23-17/h4-9,14H,3,10-12,19H2,1-2H3/t14-/m1/s1
InChIKeyAFJJURXEOLNPIV-CQSZACIVSA-N
MW313.40 g/mol
LogP2.61
Rot. Bonds3

About [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 97325252) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID97325252
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(CN)o1
InChIInChI=1S/C18H23N3O2/c1-3-14-12-20(2)16-7-5-4-6-13(16)11-21(14)18(22)17-9-8-15(10-19)23-17/h4-9,14H,3,10-12,19H2,1-2H3/t14-/m1/s1
InChIKeyAFJJURXEOLNPIV-CQSZACIVSA-N
XLogP2.61
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71921913
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 96537687
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(oxolan-2-yl)methanone
CID 71972375
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
CID 71921912
3-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-oxoethyl]-5-methyl-1,3,4-oxadiazol-2-one
CID 146108856
(5R)-5-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 71921911
1-cyclopropyl-3-[2-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]urea
CID 97053886
(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
CID 124777577
1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 97053281
3-ethyl-1-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 139013057

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 97325252) is [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(CN)o1.
What is the InChIKey of [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is AFJJURXEOLNPIV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-14-12-20(2)16-7-5-4-6-13(16)11-21(14)18(22)17-9-8-15(10-19)23-17/h4-9,14H,3,10-12,19H2,1-2H3/t14-/m1/s1.
What are the key properties of [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 97325252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).