propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H38FN5O6 — CID 171608668

IUPACpropan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)NC(C(=O)N1CC2C3CC(F)C(C3)C2C1C(=O)NC(C#N)c1cncc2c1OCCO2)C(C)(C)C
InChIInChI=1S/C29H38FN5O6/c1-14(2)41-28(38)34-25(29(3,4)5)27(37)35-13-18-15-8-16(19(30)9-15)22(18)23(35)26(36)33-20(10-31)17-11-32-12-21-24(17)40-7-6-39-21/h11-12,14-16,18-20,22-23,25H,6-9,13H2,1-5H3,(H,33,36)(H,34,38)
InChIKeyCRFSZBFKQZYOAO-UHFFFAOYSA-N
MW571.65 g/mol
LogP2.90
Rot. Bonds6

About propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 171608668) has the molecular formula C29H38FN5O6 and a molecular weight of 571.65 g/mol. Its IUPAC name is propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID171608668
Molecular FormulaC29H38FN5O6
Molecular Weight571.65 g/mol
Exact Mass571.28
IUPAC Namepropan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)OC(=O)NC(C(=O)N1CC2C3CC(F)C(C3)C2C1C(=O)NC(C#N)c1cncc2c1OCCO2)C(C)(C)C
InChIInChI=1S/C29H38FN5O6/c1-14(2)41-28(38)34-25(29(3,4)5)27(37)35-13-18-15-8-16(19(30)9-15)22(18)23(35)26(36)33-20(10-31)17-11-32-12-21-24(17)40-7-6-39-21/h11-12,14-16,18-20,22-23,25H,6-9,13H2,1-5H3,(H,33,36)(H,34,38)
InChIKeyCRFSZBFKQZYOAO-UHFFFAOYSA-N
XLogP2.90
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-[cyano(isoquinolin-4-yl)methyl]-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 171608772
methyl N-[(2S)-1-[(1S,2R,3S,6R,7S,9R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170671890
[1-[(1S,2R,3S,6R,7S,9R)-3-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 174207464
(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466319
(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 175840821
(1R,2S,5S)-N-[cyano-(3-ethynyl-[1,2]thiazolo[5,4-c]pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521306
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167199
N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 171608728
(1R,2S,5S)-N-[cyano(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522638
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano(1,2-oxazol-3-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175899592
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828
(1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899326

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 171608668) is propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)OC(=O)NC(C(=O)N1CC2C3CC(F)C(C3)C2C1C(=O)NC(C#N)c1cncc2c1OCCO2)C(C)(C)C.
What is the InChIKey of propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CRFSZBFKQZYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O6/c1-14(2)41-28(38)34-25(29(3,4)5)27(37)35-13-18-15-8-16(19(30)9-15)22(18)23(35)26(36)33-20(10-31)17-11-32-12-21-24(17)40-7-6-39-21/h11-12,14-16,18-20,22-23,25H,6-9,13H2,1-5H3,(H,33,36)(H,34,38).
What are the key properties of propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 571.65 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[3-[[cyano(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-8-yl)methyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 171608668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).