tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

C23H25FN4O3 — CID 167522494

IUPACtert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23
InChIInChI=1S/C23H25FN4O3/c1-21(2,3)31-20(30)27-17(10-22(24)7-8-22)19(29)28-23(13-25)9-14-5-4-6-15-11-26-12-16(23)18(14)15/h4-6,11-12,17H,7-10H2,1-3H3,(H,27,30)(H,28,29)/t17-,23?/m0/s1
InChIKeyHISRSIMMEIDNEO-NVHKAFQKSA-N
MW424.48 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (PubChem CID 167522494) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
PubChem CID167522494
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Nametert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23
InChIInChI=1S/C23H25FN4O3/c1-21(2,3)31-20(30)27-17(10-22(24)7-8-22)19(29)28-23(13-25)9-14-5-4-6-15-11-26-12-16(23)18(14)15/h4-6,11-12,17H,7-10H2,1-3H3,(H,27,30)(H,28,29)/t17-,23?/m0/s1
InChIKeyHISRSIMMEIDNEO-NVHKAFQKSA-N
XLogP3.41
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-[2-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-2-oxoethyl]-3,3-dimethylbutanamide;1-fluoro-1-methylcyclopropane;2,2,2-trifluoroacetamide
CID 167521358
Tert-butyl 7-[[cyano-(5-ethynylisoquinolin-4-yl)methyl]carbamoyl]-2,2-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 167521736
N-[1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522390
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522474
tert-butyl N-[(2S)-1-[[(5-chloroisoquinolin-4-yl)-cyanomethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
CID 167522781
N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167522885
(2S)-2-amino-N-[cyano(isoquinolin-4-yl)methyl]-3-(1-fluorocyclopropyl)propanamide
CID 175899224
tert-butyl N-[1-[[cyano-(7,8-difluoroisoquinolin-4-yl)methyl]carbamoyl]-2-cyclopropylcyclopropyl]carbamate
CID 175899244
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899306
(2S)-2-amino-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-(1-fluorocyclopropyl)propanamide
CID 175899332
tert-butyl N-[(2S)-1-[[cyano(isoquinolin-4-yl)methyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate
CID 175899440
(3S)-2-tert-butyl-N'-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-3-[(1-fluorocyclopropyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]butanediamide
CID 175899500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate (CID 167522494) is tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1(F)CC1)C(=O)NC1(C#N)Cc2cccc3cncc1c23.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HISRSIMMEIDNEO-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-21(2,3)31-20(30)27-17(10-22(24)7-8-22)19(29)28-23(13-25)9-14-5-4-6-15-11-26-12-16(23)18(14)15/h4-6,11-12,17H,7-10H2,1-3H3,(H,27,30)(H,28,29)/t17-,23?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 424.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 167522494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).