[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

C19H23F2N3O — CID 100654384

IUPAC[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H23F2N3O/c1-13-3-5-15-11-24(10-14-4-6-17(20)18(21)9-14)8-7-16(12-25)23(2)19(15)22-13/h3-6,9,16,25H,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyGIGDPUXYQBLVHL-INIZCTEOSA-N
MW347.41 g/mol
LogP2.87
Rot. Bonds3

About [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol

[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (PubChem CID 100654384) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
PubChem CID100654384
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
SMILESCc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C19H23F2N3O/c1-13-3-5-15-11-24(10-14-4-6-17(20)18(21)9-14)8-7-16(12-25)23(2)19(15)22-13/h3-6,9,16,25H,7-8,10-12H2,1-2H3/t16-/m0/s1
InChIKeyGIGDPUXYQBLVHL-INIZCTEOSA-N
XLogP2.87
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol
CID 44389330
4-(4-Fluoro-phenyl)-2-(4-propyl-piperazin-1-yl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridin-8-ol
CID 44389345
(2R)-2-[[3-fluoro-6-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312350
(2R)-2-[[3-fluoro-6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312546
(2R)-2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluoro-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312624
(2R)-2-[[3-fluoro-6-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312652
(2R)-2-[[3-fluoro-6-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312696
(2R)-2-[[3-fluoro-6-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]methylamino]-3-methylbutan-1-ol
CID 68312890
(R)-4-(2-(hydroxymethyl)azetidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyppyrido-[2,3-d]pyrimidin-2(1H)-one
CID 152547119
(R)-4-(2-(hydroxymethyl)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)pyrido-[2,3-d]pyrimidin-2(1H)-one
CID 153608740
(R)-4-(3-(hydroxymethyl)pyrrolidin-1-yl)-1-(o-tolyl)-7-(trifluoromethyl)-pyrido[2,3-d]pyrimidin-2(1H)-one
CID 153608841
[(2S)-5-[(4-chlorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529244

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The IUPAC name of [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol (CID 100654384) is [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol.
What is the SMILES notation for [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The canonical SMILES for [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is Cc1ccc2c(n1)N(C)[C@H](CO)CCN(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
The InChIKey is GIGDPUXYQBLVHL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-13-3-5-15-11-24(10-14-4-6-17(20)18(21)9-14)8-7-16(12-25)23(2)19(15)22-13/h3-6,9,16,25H,7-8,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol?
[(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol has a molecular weight of 347.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(3,4-difluorophenyl)methyl]-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol is sourced from PubChem (CID 100654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).