(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide

C22H26FN7O2 — CID 67527117

IUPAC(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)[C@@H](C)OC)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H26FN7O2/c1-11(32-4)17(24)22(31)26-9-13-7-12(5-6-15(13)23)16-8-14-19-18(27-10-30(19)3)21(25-2)29-20(14)28-16/h5-8,10-11,17H,9,24H2,1-4H3,(H,26,31)(H2,25,28,29)/t11-,17+/m1/s1
InChIKeyXKYYTUBFLRLOBI-DIFFPNOSSA-N
MW439.50 g/mol
LogP2.28
Rot. Bonds7

About (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide

(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide (PubChem CID 67527117) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide
PubChem CID67527117
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)[C@@H](C)OC)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H26FN7O2/c1-11(32-4)17(24)22(31)26-9-13-7-12(5-6-15(13)23)16-8-14-19-18(27-10-30(19)3)21(25-2)29-20(14)28-16/h5-8,10-11,17H,9,24H2,1-4H3,(H,26,31)(H2,25,28,29)/t11-,17+/m1/s1
InChIKeyXKYYTUBFLRLOBI-DIFFPNOSSA-N
XLogP2.28
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide?
The IUPAC name of (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide (CID 67527117) is (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide is CNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)[C@@H](C)OC)c3)cc2c2c1ncn2C.
What is the InChIKey of (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide?
The InChIKey is XKYYTUBFLRLOBI-DIFFPNOSSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-11(32-4)17(24)22(31)26-9-13-7-12(5-6-15(13)23)16-8-14-19-18(27-10-30(19)3)21(25-2)29-20(14)28-16/h5-8,10-11,17H,9,24H2,1-4H3,(H,26,31)(H2,25,28,29)/t11-,17+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide?
(2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide has a molecular weight of 439.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 67527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).