N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide

C26H27FN4O5S — CID 170347874

About N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide

N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide (PubChem CID 170347874) has the molecular formula C26H27FN4O5S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide
• PubChem CID: 170347874
• Molecular Formula: C26H27FN4O5S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide
• SMILES: CNCCC(=O)NC1CSc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(O)C=O)c(COC)c1=O
• InChI: InChI=1S/C26H27FN4O5S/c1-12-16(27)7-17-23-22(18(11-37-25(12)23)29-21(34)4-5-28-2)14-8-31-19(24(14)30-17)6-13(20(33)9-32)15(10-36-3)26(31)35/h6-7,9,18,20,28,33H,4-5,8,10-11H2,1-3H3,(H,29,34)
• InChIKey: ZPOMPYAJLLUMDT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide?

The IUPAC name of N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide (CID 170347874) is N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide.

What is the SMILES notation for N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide?

The canonical SMILES for N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide is CNCCC(=O)NC1CSc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc(C(O)C=O)c(COC)c1=O.

What is the InChIKey of N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide?

The InChIKey is ZPOMPYAJLLUMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S/c1-12-16(27)7-17-23-22(18(11-37-25(12)23)29-21(34)4-5-28-2)14-8-31-19(24(14)30-17)6-13(20(33)9-32)15(10-36-3)26(31)35/h6-7,9,18,20,28,33H,4-5,8,10-11H2,1-3H3,(H,29,34).

What are the key properties of N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide?

N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide has a molecular weight of 526.59 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide is sourced from PubChem (CID 170347874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).