N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide

C33H32FN3O4 — CID 177137074

About N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide

N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide (PubChem CID 177137074) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
• PubChem CID: 177137074
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
• SMILES: CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)Cc1ccccc1)CC3
• InChI: InChI=1S/C33H32FN3O4/c1-4-20(16-38)22-13-28-32-23(15-37(28)33(40)24(22)17-41-3)31-26(35-29(39)12-19-8-6-5-7-9-19)11-10-21-18(2)25(34)14-27(36-32)30(21)31/h5-9,13-14,16,20,26H,4,10-12,15,17H2,1-3H3,(H,35,39)
• InChIKey: CBWVEORWOCETBY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide (CID 177137074) is N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide is CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)Cc1ccccc1)CC3.

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

The InChIKey is CBWVEORWOCETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-4-20(16-38)22-13-28-32-23(15-37(28)33(40)24(22)17-41-3)31-26(35-29(39)12-19-8-6-5-7-9-19)11-10-21-18(2)25(34)14-27(36-32)30(21)31/h5-9,13-14,16,20,26H,4,10-12,15,17H2,1-3H3,(H,35,39).

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

N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide has a molecular weight of 553.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide is sourced from PubChem (CID 177137074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).