tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C37H44FN3O6 — CID 163513934

IUPACtert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C(=O)OC(C)(C)C)CC4)n2)CC2C[C@@]21C(=O)OC
InChIInChI=1S/C37H44FN3O6/c1-23-9-7-10-28(30-11-8-12-32(39-30)41-20-26-19-37(26,34(42)45-6)31(41)22-44-5)33(23)46-21-24-17-25-13-15-40(35(43)47-36(2,3)4)16-14-27(25)29(38)18-24/h7-12,17-18,26,31H,13-16,19-22H2,1-6H3/t26?,31-,37-/m1/s1
InChIKeyDFBUAIGQSTZNCD-KGYLEGNTSA-N
MW645.77 g/mol
LogP6.13
Rot. Bonds8

About tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 163513934) has the molecular formula C37H44FN3O6 and a molecular weight of 645.77 g/mol. Its IUPAC name is tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID163513934
Molecular FormulaC37H44FN3O6
Molecular Weight645.77 g/mol
Exact Mass645.32
IUPAC Nametert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C(=O)OC(C)(C)C)CC4)n2)CC2C[C@@]21C(=O)OC
InChIInChI=1S/C37H44FN3O6/c1-23-9-7-10-28(30-11-8-12-32(39-30)41-20-26-19-37(26,34(42)45-6)31(41)22-44-5)33(23)46-21-24-17-25-13-15-40(35(43)47-36(2,3)4)16-14-27(25)29(38)18-24/h7-12,17-18,26,31H,13-16,19-22H2,1-6H3/t26?,31-,37-/m1/s1
InChIKeyDFBUAIGQSTZNCD-KGYLEGNTSA-N
XLogP6.13
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate 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

tert-butyl 7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681463
tert-butyl 6-[[2-chloro-6-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]phenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681499
tert-butyl (5S)-7-[[2-[6-[(1R,2S,5R)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681467
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[2-[[8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146350872
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681632
(1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351018
(2S,3R)-1-[6-[2-[[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-methylpyrrolidine-3-carboxylic acid
CID 146351022
tert-butyl 6-fluoro-8-[[2-methyl-6-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004589
methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681629
(1R,5R)-3-[6-[3-methyl-2-[[8-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351013
(1R,2S)-2-(methoxymethyl)-3-[6-[3-methyl-2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-3-ylmethoxy)phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351047
tert-butyl 6-[[2-[6-[(1R,6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 163513934) is tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is COC[C@H]1N(c2cccc(-c3cccc(C)c3OCc3cc(F)c4c(c3)CCN(C(=O)OC(C)(C)C)CC4)n2)CC2C[C@@]21C(=O)OC.
What is the InChIKey of tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is DFBUAIGQSTZNCD-KGYLEGNTSA-N. The full InChI is InChI=1S/C37H44FN3O6/c1-23-9-7-10-28(30-11-8-12-32(39-30)41-20-26-19-37(26,34(42)45-6)31(41)22-44-5)33(23)46-21-24-17-25-13-15-40(35(43)47-36(2,3)4)16-14-27(25)29(38)18-24/h7-12,17-18,26,31H,13-16,19-22H2,1-6H3/t26?,31-,37-/m1/s1.
What are the key properties of tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 645.77 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-8-[[2-[6-[(1R,2S)-1-methoxycarbonyl-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-6-methylphenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 163513934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).