(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone

C25H28F2N4O — CID 146606663

IUPAC(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone
SMILESO=C(N1CC(F)(F)C1)C12CCC(CN3Cc4cccnc4Nc4ccccc43)(CC1)CC2
InChIInChI=1S/C25H28F2N4O/c26-25(27)16-31(17-25)22(32)24-10-7-23(8-11-24,9-12-24)15-30-14-18-4-3-13-28-21(18)29-19-5-1-2-6-20(19)30/h1-6,13H,7-12,14-17H2,(H,28,29)
InChIKeyYVLREVRHDBFTMR-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.96
Rot. Bonds3

About (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone

(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone (PubChem CID 146606663) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone
PubChem CID146606663
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone
SMILESO=C(N1CC(F)(F)C1)C12CCC(CN3Cc4cccnc4Nc4ccccc43)(CC1)CC2
InChIInChI=1S/C25H28F2N4O/c26-25(27)16-31(17-25)22(32)24-10-7-23(8-11-24,9-12-24)15-30-14-18-4-3-13-28-21(18)29-19-5-1-2-6-20(19)30/h1-6,13H,7-12,14-17H2,(H,28,29)
InChIKeyYVLREVRHDBFTMR-UHFFFAOYSA-N
XLogP4.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone with MolForge

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Related Compounds

5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-hexyl-1-bicyclo[2.2.2]octanyl)methanone
CID 146606652
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-fluorophenyl)methanone
CID 59957217
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(1,3-dimethylcyclobutyl)methanone
CID 145094914
1-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclohexa-1,2,3,5-tetraen-1-yl]ethanone
CID 121383142
2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]pyridine-3-carboxamide
CID 22099633
[8-[bis(2-methoxyethyl)amino]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-cyclohexylmethanone
CID 154974283
(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 121389682
(3S)-3-[(2S)-butan-2-yl]-4-(3,3-difluoroazetidine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293022
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
CID 22099571
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylfuran-3-carboxamide
CID 22099746
6,11-dihydropyrido[2,3-b][1]benzazepin-5-one
CID 58901622
2-(3-oxo-2,4-dihydropyrido[2,3-b]pyrazin-1-yl)acetic acid
CID 83848433

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone (CID 146606663) is (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone is O=C(N1CC(F)(F)C1)C12CCC(CN3Cc4cccnc4Nc4ccccc43)(CC1)CC2.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone?
The InChIKey is YVLREVRHDBFTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c26-25(27)16-31(17-25)22(32)24-10-7-23(8-11-24,9-12-24)15-30-14-18-4-3-13-28-21(18)29-19-5-1-2-6-20(19)30/h1-6,13H,7-12,14-17H2,(H,28,29).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone?
(3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone has a molecular weight of 438.52 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-ylmethyl)-1-bicyclo[2.2.2]octanyl]methanone is sourced from PubChem (CID 146606663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).