N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

C26H25N3O3 — CID 28990627

IUPACN-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1
InChIInChI=1S/C26H25N3O3/c30-22-13-6-11-20-25(22)26(23-14-7-15-32-23)29(21-12-5-4-10-19(21)28-20)17-24(31)27-16-18-8-2-1-3-9-18/h1-5,7-10,12,14-15,26,28H,6,11,13,16-17H2,(H,27,31)/t26-/m1/s1
InChIKeyAJCBXDBMHWUQKR-AREMUKBSSA-N
MW427.50 g/mol
LogP4.58
Rot. Bonds5

About N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 28990627) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID28990627
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1
InChIInChI=1S/C26H25N3O3/c30-22-13-6-11-20-25(22)26(23-14-7-15-32-23)29(21-12-5-4-10-19(21)28-20)17-24(31)27-16-18-8-2-1-3-9-18/h1-5,7-10,12,14-15,26,28H,6,11,13,16-17H2,(H,27,31)/t26-/m1/s1
InChIKeyAJCBXDBMHWUQKR-AREMUKBSSA-N
XLogP4.58
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide with MolForge

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733130
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 92732791
2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 92732781
N-(4-ethylphenyl)-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92719636
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 28990613
N-(2,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28875096
(6R)-5-ethyl-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92733030
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
(6S)-5-[(4-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27184349
6-(furan-2-yl)-5-[(4-methylphenyl)methyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 17171582
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056491
(6S)-5-[(2-chlorophenyl)methyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92719706

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 28990627) is N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is AJCBXDBMHWUQKR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-22-13-6-11-20-25(22)26(23-14-7-15-32-23)29(21-12-5-4-10-19(21)28-20)17-24(31)27-16-18-8-2-1-3-9-18/h1-5,7-10,12,14-15,26,28H,6,11,13,16-17H2,(H,27,31)/t26-/m1/s1.
What are the key properties of N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 28990627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).