3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide

C24H23F2N5O3 — CID 67043924

IUPAC3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(F)ccc1F)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C24H23F2N5O3/c25-16-2-3-19(26)15(11-16)1-5-21(32)28-17-7-9-29(10-8-17)13-18-14-30-22(33)6-4-20-24(30)31(18)23(34)12-27-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,28,32)
InChIKeyBXJUDXHHSKQICQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.69
Rot. Bonds5

About 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide

3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide (PubChem CID 67043924) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide
PubChem CID67043924
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(C=Cc1cc(F)ccc1F)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C24H23F2N5O3/c25-16-2-3-19(26)15(11-16)1-5-21(32)28-17-7-9-29(10-8-17)13-18-14-30-22(33)6-4-20-24(30)31(18)23(34)12-27-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,28,32)
InChIKeyBXJUDXHHSKQICQ-UHFFFAOYSA-N
XLogP1.69
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide with MolForge

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Related Compounds

3-[[4-[[(Z)-3-(3-fluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515360
5-[[[1-[[(3R)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl]piperidin-4-yl]amino]methyl]-2-fluorobenzonitrile
CID 44515098
(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 70840246
3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44516648
3-[[4-[(3-methoxy-4-methylphenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44512588
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
(2R)-2-[[4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515395
(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68598843
[(3S)-5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl]methyl methanesulfonate
CID 59351837
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 59355197
2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 145497331

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide (CID 67043924) is 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide is O=C(C=Cc1cc(F)ccc1F)NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is BXJUDXHHSKQICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c25-16-2-3-19(26)15(11-16)1-5-21(32)28-17-7-9-29(10-8-17)13-18-14-30-22(33)6-4-20-24(30)31(18)23(34)12-27-20/h1-6,11-12,17-18H,7-10,13-14H2,(H,28,32).
What are the key properties of 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide?
3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 467.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 67043924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).