2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine

C32H38FN3O3 — CID 178136319

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

2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine (PubChem CID 178136319) has the molecular formula C32H38FN3O3 and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine.

Molecular Properties

• Compound Name: 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
• PubChem CID: 178136319
• Molecular Formula: C32H38FN3O3
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
• SMILES: C=C(N)C1(C)CCC1.CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3
• InChI: InChI=1S/C25H25FN2O3.C7H13N/c1-4-14(11-29)17-8-22-24-18(10-28(22)25(30)19(17)12-31-3)16-7-5-6-15-13(2)20(26)9-21(27-24)23(15)16;1-6(8)7(2)4-3-5-7/h8-9,11,14H,4-7,10,12H2,1-3H3;1,3-5,8H2,2H3
• InChIKey: VSNVNLCCCJJWEG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.85
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 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine?

The IUPAC name of 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine (CID 178136319) is 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine.

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

The canonical SMILES for 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine is C=C(N)C1(C)CCC1.CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.

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

The InChIKey is VSNVNLCCCJJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3.C7H13N/c1-4-14(11-29)17-8-22-24-18(10-28(22)25(30)19(17)12-31-3)16-7-5-6-15-13(2)20(26)9-21(27-24)23(15)16;1-6(8)7(2)4-3-5-7/h8-9,11,14H,4-7,10,12H2,1-3H3;1,3-5,8H2,2H3.

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

2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine has a molecular weight of 531.67 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine is sourced from PubChem (CID 178136319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).