2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide

C25H31N3O4 — CID 26182010

IUPAC2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1
InChIInChI=1S/C25H31N3O4/c1-25(2)14-18-23(20(29)15-25)24(21-10-6-13-32-21)28(16-22(30)26-11-7-12-31-3)19-9-5-4-8-17(19)27-18/h4-6,8-10,13,24,27H,7,11-12,14-16H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyZMLRBYYJXIJMPW-DEOSSOPVSA-N
MW437.54 g/mol
LogP4.05
Rot. Bonds7

About 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide

2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 26182010) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
PubChem CID26182010
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1
InChIInChI=1S/C25H31N3O4/c1-25(2)14-18-23(20(29)15-25)24(21-10-6-13-32-21)28(16-22(30)26-11-7-12-31-3)19-9-5-4-8-17(19)27-18/h4-6,8-10,13,24,27H,7,11-12,14-16H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyZMLRBYYJXIJMPW-DEOSSOPVSA-N
XLogP4.05
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide with MolForge

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Related Compounds

2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 19056082
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
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
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
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
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-chlorophenyl)-2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090370
N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090369
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 19056494
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26182006
(6R)-N-(3-ethoxypropyl)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719729
N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28914157

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide (CID 26182010) is 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1.
What is the InChIKey of 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is ZMLRBYYJXIJMPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2)14-18-23(20(29)15-25)24(21-10-6-13-32-21)28(16-22(30)26-11-7-12-31-3)19-9-5-4-8-17(19)27-18/h4-6,8-10,13,24,27H,7,11-12,14-16H2,1-3H3,(H,26,30)/t24-/m0/s1.
What are the key properties of 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide?
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 437.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 26182010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).