tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate

C31H35FN6O3 — CID 90689589

IUPACtert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1ON2C(c3ccc(F)cc3)=C(c3ccncc3)C3CCC1NC32
InChIInChI=1S/C31H35FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-9,12-16,18,24-26,29,36H,10-11,17,19H2,1-3H3,(H,35,39)/t24-,25?,26?,29?/m0/s1
InChIKeyBEYSEXWGBGMUSH-VIIRMWRASA-N
MW558.66 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 90689589) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID90689589
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Nametert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1ON2C(c3ccc(F)cc3)=C(c3ccncc3)C3CCC1NC32
InChIInChI=1S/C31H35FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-9,12-16,18,24-26,29,36H,10-11,17,19H2,1-3H3,(H,35,39)/t24-,25?,26?,29?/m0/s1
InChIKeyBEYSEXWGBGMUSH-VIIRMWRASA-N
XLogP4.75
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Fluoro-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 25009380
1-phenyl-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 25009381
1-(3-Fluoro-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 44401740
1-Phenyl-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 44401877
1-(4-Dimethylamino-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 44401891
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 119098905
US11033539, Cpd. No. 4-35
CID 162370207
1-(4-Fluorophenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11508655
1-(3-Fluorophenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11530474
1-(2-Fluorophenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 11552126
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 18735142
tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
CID 20639602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate (CID 90689589) is tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1ON2C(c3ccc(F)cc3)=C(c3ccncc3)C3CCC1NC32.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is BEYSEXWGBGMUSH-VIIRMWRASA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-9,12-16,18,24-26,29,36H,10-11,17,19H2,1-3H3,(H,35,39)/t24-,25?,26?,29?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate has a molecular weight of 558.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undec-5-en-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 90689589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).