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]-1-hydroxycyclobutane-1-carboxamide

C27H26FN3O6S — CID 170351245

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]-1-hydroxycyclobutane-1-carboxamide

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]-1-hydroxycyclobutane-1-carboxamide (PubChem CID 170351245) has the molecular formula C27H26FN3O6S and a molecular weight of 539.59 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]-1-hydroxycyclobutane-1-carboxamide.

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]-1-hydroxycyclobutane-1-carboxamide
• PubChem CID: 170351245
• Molecular Formula: C27H26FN3O6S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.15
• 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]-1-hydroxycyclobutane-1-carboxamide
• SMILES: COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)C1(O)CCC1)CS3
• InChI: InChI=1S/C27H26FN3O6S/c1-12-16(28)7-17-22-21(18(11-38-24(12)22)30-26(35)27(36)4-3-5-27)14-8-31-19(23(14)29-17)6-13(20(33)9-32)15(10-37-2)25(31)34/h6-7,9,18,20,33,36H,3-5,8,10-11H2,1-2H3,(H,30,35)
• InChIKey: UXEGKUFCTUQNMN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.43
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]-1-hydroxycyclobutane-1-carboxamide?

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]-1-hydroxycyclobutane-1-carboxamide (CID 170351245) 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]-1-hydroxycyclobutane-1-carboxamide.

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]-1-hydroxycyclobutane-1-carboxamide?

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]-1-hydroxycyclobutane-1-carboxamide is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)C1(O)CCC1)CS3.

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]-1-hydroxycyclobutane-1-carboxamide?

The InChIKey is UXEGKUFCTUQNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6S/c1-12-16(28)7-17-22-21(18(11-38-24(12)22)30-26(35)27(36)4-3-5-27)14-8-31-19(23(14)29-17)6-13(20(33)9-32)15(10-37-2)25(31)34/h6-7,9,18,20,33,36H,3-5,8,10-11H2,1-2H3,(H,30,35).

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]-1-hydroxycyclobutane-1-carboxamide?

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]-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 539.59 g/mol, XLogP of 2.43, 6 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]-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 170351245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).