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-(hydroxymethyl)cyclopropane-1-carboxamide

C30H32FN3O5 — CID 171559126

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-(hydroxymethyl)cyclopropane-1-carboxamide

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-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 171559126) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 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-(hydroxymethyl)cyclopropane-1-carboxamide.

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-(hydroxymethyl)cyclopropane-1-carboxamide
• PubChem CID: 171559126
• Molecular Formula: C30H32FN3O5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• 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-(hydroxymethyl)cyclopropane-1-carboxamide
• SMILES: CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)C1CC1CO)CC3
• InChI: InChI=1S/C30H32FN3O5/c1-4-15(11-35)18-8-25-28-20(10-34(25)30(38)21(18)13-39-3)27-23(33-29(37)19-7-16(19)12-36)6-5-17-14(2)22(31)9-24(32-28)26(17)27/h8-9,11,15-16,19,23,36H,4-7,10,12-13H2,1-3H3,(H,33,37)
• InChIKey: YHZHZCSAAAAVFP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(hydroxymethyl)cyclopropane-1-carboxamide?

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-(hydroxymethyl)cyclopropane-1-carboxamide (CID 171559126) 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-(hydroxymethyl)cyclopropane-1-carboxamide.

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-(hydroxymethyl)cyclopropane-1-carboxamide?

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-(hydroxymethyl)cyclopropane-1-carboxamide is CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)C1CC1CO)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-(hydroxymethyl)cyclopropane-1-carboxamide?

The InChIKey is YHZHZCSAAAAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-4-15(11-35)18-8-25-28-20(10-34(25)30(38)21(18)13-39-3)27-23(33-29(37)19-7-16(19)12-36)6-5-17-14(2)22(31)9-24(32-28)26(17)27/h8-9,11,15-16,19,23,36H,4-7,10,12-13H2,1-3H3,(H,33,37).

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-(hydroxymethyl)cyclopropane-1-carboxamide?

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-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 171559126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).