(2S)-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-hydroxy-2-(methylamino)propanamide

C21H24FN7O2 — CID 67525717

IUPAC(2S)-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-hydroxy-2-(methylamino)propanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@H](CO)NC)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24FN7O2/c1-23-16(9-30)21(31)25-8-12-6-11(4-5-14(12)22)15-7-13-18-17(26-10-29(18)3)20(24-2)28-19(13)27-15/h4-7,10,16,23,30H,8-9H2,1-3H3,(H,25,31)(H2,24,27,28)/t16-/m0/s1
InChIKeyRKNCQNYVHNPXRE-INIZCTEOSA-N
MW425.47 g/mol
LogP1.49
Rot. Bonds7

About (2S)-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-hydroxy-2-(methylamino)propanamide

(2S)-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-hydroxy-2-(methylamino)propanamide (PubChem CID 67525717) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is (2S)-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-hydroxy-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-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-hydroxy-2-(methylamino)propanamide
PubChem CID67525717
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name(2S)-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-hydroxy-2-(methylamino)propanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@H](CO)NC)c3)cc2c2c1ncn2C
InChIInChI=1S/C21H24FN7O2/c1-23-16(9-30)21(31)25-8-12-6-11(4-5-14(12)22)15-7-13-18-17(26-10-29(18)3)20(24-2)28-19(13)27-15/h4-7,10,16,23,30H,8-9H2,1-3H3,(H,25,31)(H2,24,27,28)/t16-/m0/s1
InChIKeyRKNCQNYVHNPXRE-INIZCTEOSA-N
XLogP1.49
TPSA119.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-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-hydroxy-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-hydroxy-2-(methylamino)propanamide?
The IUPAC name of (2S)-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-hydroxy-2-(methylamino)propanamide (CID 67525717) is (2S)-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-hydroxy-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-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-hydroxy-2-(methylamino)propanamide?
The canonical SMILES for (2S)-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-hydroxy-2-(methylamino)propanamide is CNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@H](CO)NC)c3)cc2c2c1ncn2C.
What is the InChIKey of (2S)-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-hydroxy-2-(methylamino)propanamide?
The InChIKey is RKNCQNYVHNPXRE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-23-16(9-30)21(31)25-8-12-6-11(4-5-14(12)22)15-7-13-18-17(26-10-29(18)3)20(24-2)28-19(13)27-15/h4-7,10,16,23,30H,8-9H2,1-3H3,(H,25,31)(H2,24,27,28)/t16-/m0/s1.
What are the key properties of (2S)-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-hydroxy-2-(methylamino)propanamide?
(2S)-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-hydroxy-2-(methylamino)propanamide has a molecular weight of 425.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-hydroxy-2-(methylamino)propanamide is sourced from PubChem (CID 67525717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).