(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

C27H27N3O3 — CID 92732850

IUPAC(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NCc1ccco1)[C@@H]2c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-27(2)15-21-24(23(31)16-27)25(18-9-4-3-5-10-18)30(22-13-7-6-12-20(22)29-21)26(32)28-17-19-11-8-14-33-19/h3-14,25,29H,15-17H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyNKIMWHYTPHUKNG-RUZDIDTESA-N
MW441.53 g/mol
LogP5.81
Rot. Bonds3

About (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide

(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 92732850) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID92732850
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NCc1ccco1)[C@@H]2c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-27(2)15-21-24(23(31)16-27)25(18-9-4-3-5-10-18)30(22-13-7-6-12-20(22)29-21)26(32)28-17-19-11-8-14-33-19/h3-14,25,29H,15-17H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyNKIMWHYTPHUKNG-RUZDIDTESA-N
XLogP5.81
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(6S)-6-(furan-2-yl)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732912
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
(6R)-9,9-dimethyl-7-oxo-6-phenyl-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733196
2-[6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19056130
(6R)-N-(3-ethoxypropyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733194
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055949
2-[9,9-dimethyl-6-(3-nitrophenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 19055769
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919
(6R,9R)-6,9-bis(furan-2-yl)-N-(furan-2-ylmethyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990614
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide (CID 92732850) is (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NCc1ccco1)[C@@H]2c1ccccc1.
What is the InChIKey of (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is NKIMWHYTPHUKNG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(2)15-21-24(23(31)16-27)25(18-9-4-3-5-10-18)30(22-13-7-6-12-20(22)29-21)26(32)28-17-19-11-8-14-33-19/h3-14,25,29H,15-17H2,1-2H3,(H,28,32)/t25-/m1/s1.
What are the key properties of (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide?
(6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(furan-2-ylmethyl)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92732850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).