2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal

C25H28FN3O3 — CID 176978152

IUPAC2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal
SMILESCCC(C=O)c1cc2n(c(=O)c1COC)CC1=C3c4c(cc(F)c(C)c4CCC3N)NC12
InChIInChI=1S/C25H28FN3O3/c1-4-13(10-30)15-7-21-24-16(9-29(21)25(31)17(15)11-32-3)22-19(27)6-5-14-12(2)18(26)8-20(28-24)23(14)22/h7-8,10,13,19,24,28H,4-6,9,11,27H2,1-3H3
InChIKeyRCLQZYBUMMUCJH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.34
Rot. Bonds5

About 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal

2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal (PubChem CID 176978152) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal.

Molecular Properties

Compound Name2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal
PubChem CID176978152
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal
SMILESCCC(C=O)c1cc2n(c(=O)c1COC)CC1=C3c4c(cc(F)c(C)c4CCC3N)NC12
InChIInChI=1S/C25H28FN3O3/c1-4-13(10-30)15-7-21-24-16(9-29(21)25(31)17(15)11-32-3)22-19(27)6-5-14-12(2)18(26)8-20(28-24)23(14)22/h7-8,10,13,19,24,28H,4-6,9,11,27H2,1-3H3
InChIKeyRCLQZYBUMMUCJH-UHFFFAOYSA-N
XLogP3.34
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal?
The IUPAC name of 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal (CID 176978152) is 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal.
What is the SMILES notation for 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal?
The canonical SMILES for 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal is CCC(C=O)c1cc2n(c(=O)c1COC)CC1=C3c4c(cc(F)c(C)c4CCC3N)NC12.
What is the InChIKey of 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal?
The InChIKey is RCLQZYBUMMUCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-4-13(10-30)15-7-21-24-16(9-29(21)25(31)17(15)11-32-3)22-19(27)6-5-14-12(2)18(26)8-20(28-24)23(14)22/h7-8,10,13,19,24,28H,4-6,9,11,27H2,1-3H3.
What are the key properties of 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal?
2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal has a molecular weight of 437.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,12,14,16(20)-hexaen-7-yl]butanal is sourced from PubChem (CID 176978152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).