9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C25H29N3O2 — CID 17065105

IUPAC9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(2)15-21-23(22(29)16-25)24(27-20-6-4-3-5-19(20)26-21)17-7-9-18(10-8-17)28-11-13-30-14-12-28/h3-10,24,26-27H,11-16H2,1-2H3
InChIKeyLZYURFXKSZSTBF-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.75
Rot. Bonds2

About 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065105) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID17065105
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H29N3O2/c1-25(2)15-21-23(22(29)16-25)24(27-20-6-4-3-5-19(20)26-21)17-7-9-18(10-8-17)28-11-13-30-14-12-28/h3-10,24,26-27H,11-16H2,1-2H3
InChIKeyLZYURFXKSZSTBF-UHFFFAOYSA-N
XLogP4.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
9,9-dimethyl-6-(4-nitrosophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 89373979
6-(4-chlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;ethanol
CID 75176321
N-[4-[(6S)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 1094388
6-(3-hydroxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2867606
[4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate
CID 1079136
9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 126476571
(6S)-6-(3-hydroxy-4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1074950
6,6-dimethyl-9-(4-morpholin-4-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930311
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 17065105) is 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LZYURFXKSZSTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2)15-21-23(22(29)16-25)24(27-20-6-4-3-5-19(20)26-21)17-7-9-18(10-8-17)28-11-13-30-14-12-28/h3-10,24,26-27H,11-16H2,1-2H3.
What are the key properties of 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 403.53 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(4-morpholin-4-ylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).