N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine

C28H33FN10O — CID 156836013

About N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine

N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine (PubChem CID 156836013) has the molecular formula C28H33FN10O and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine
• PubChem CID: 156836013
• Molecular Formula: C28H33FN10O
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine
• SMILES: C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN(C)CCCF)n2C)nn31
• InChI: InChI=1S/C28H33FN10O/c1-18-9-13-40-28-21(16-32-38(28)4)27-30-11-8-24(34-27)33-25-14-23-20(15-31-25)26(35-39(18)23)22-7-6-19(37(22)3)17-36(2)12-5-10-29/h6-8,11,14-16,18H,5,9-10,12-13,17H2,1-4H3,(H,30,31,33,34)/t18-/m0/s1
• InChIKey: ZDCCQVHUSNHEDK-SFHVURJKSA-N
• XLogP: 4.51
• TPSA: 103.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine?

The IUPAC name of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine (CID 156836013) is N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine.

What is the SMILES notation for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine?

The canonical SMILES for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine is C[C@H]1CCOc2c(cnn2C)-c2nccc(n2)Nc2cc3c(cn2)c(-c2ccc(CN(C)CCCF)n2C)nn31.

What is the InChIKey of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine?

The InChIKey is ZDCCQVHUSNHEDK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33FN10O/c1-18-9-13-40-28-21(16-32-38(28)4)27-30-11-8-24(34-27)33-25-14-23-20(15-31-25)26(35-39(18)23)22-7-6-19(37(22)3)17-36(2)12-5-10-29/h6-8,11,14-16,18H,5,9-10,12-13,17H2,1-4H3,(H,30,31,33,34)/t18-/m0/s1.

What are the key properties of N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine?

N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine has a molecular weight of 544.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(16S)-11,16-dimethyl-13-oxa-2,6,10,11,17,18,22,25-octazapentacyclo[15.5.2.13,7.08,12.020,24]pentacosa-1(22),3(25),4,6,8(12),9,18,20,23-nonaen-19-yl]-1-methylpyrrol-2-yl]methyl]-3-fluoro-N-methylpropan-1-amine is sourced from PubChem (CID 156836013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).