9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C22H21F3N3O2+ — CID 4755539

IUPAC9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)C=C2Nc3ccccc3N(C(=O)C(F)(F)F)C(c3ccc[nH+]c3)C2C(=O)C1
InChIInChI=1S/C22H20F3N3O2/c1-21(2)10-15-18(17(29)11-21)19(13-6-5-9-26-12-13)28(20(30)22(23,24)25)16-8-4-3-7-14(16)27-15/h3-10,12,18-19,27H,11H2,1-2H3/p+1
InChIKeyPSFPKAXPZFKGEY-UHFFFAOYSA-O
MW416.42 g/mol
LogP4.06
Rot. Bonds1

About 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4755539) has the molecular formula C22H21F3N3O2+ and a molecular weight of 416.42 g/mol. Its IUPAC name is 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4755539
Molecular FormulaC22H21F3N3O2+
Molecular Weight416.42 g/mol
Exact Mass416.16
IUPAC Name9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)C=C2Nc3ccccc3N(C(=O)C(F)(F)F)C(c3ccc[nH+]c3)C2C(=O)C1
InChIInChI=1S/C22H20F3N3O2/c1-21(2)10-15-18(17(29)11-21)19(13-6-5-9-26-12-13)28(20(30)22(23,24)25)16-8-4-3-7-14(16)27-15/h3-10,12,18-19,27H,11H2,1-2H3/p+1
InChIKeyPSFPKAXPZFKGEY-UHFFFAOYSA-O
XLogP4.06
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,6aS)-5-benzoyl-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2257137
9,9-dimethyl-5-propanoyl-6-pyridin-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5065877
6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(3-methylbutanoyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4575478
5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5083081
6-(2,5-dimethoxyphenyl)-9,9-dimethyl-5-propanoyl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4748893
methyl 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 4752550
8,8-dimethyl-2-methylsulfanyl-5-pyridin-1-ium-3-yl-5,5a,7,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135533412
(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4148632
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4755539) is 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)C=C2Nc3ccccc3N(C(=O)C(F)(F)F)C(c3ccc[nH+]c3)C2C(=O)C1.
What is the InChIKey of 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PSFPKAXPZFKGEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N3O2/c1-21(2)10-15-18(17(29)11-21)19(13-6-5-9-26-12-13)28(20(30)22(23,24)25)16-8-4-3-7-14(16)27-15/h3-10,12,18-19,27H,11H2,1-2H3/p+1.
What are the key properties of 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 416.42 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-pyridin-1-ium-3-yl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4755539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).