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

C25H27FN2O3 — CID 170092578

IUPAC2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal
SMILESCCC(C=O)c1cc2n(c(=O)c1COC)CC1C2=Nc2cc(F)c(C)c3c2C1CCC3
InChIInChI=1S/C25H27FN2O3/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/h8-9,11,14,16,18H,4-7,10,12H2,1-3H3
InChIKeyDYCQNIGEBNHJPL-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.32
Rot. Bonds5

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

2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal (PubChem CID 170092578) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal.

Molecular Properties

Compound Name2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal
PubChem CID170092578
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal
SMILESCCC(C=O)c1cc2n(c(=O)c1COC)CC1C2=Nc2cc(F)c(C)c3c2C1CCC3
InChIInChI=1S/C25H27FN2O3/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/h8-9,11,14,16,18H,4-7,10,12H2,1-3H3
InChIKeyDYCQNIGEBNHJPL-UHFFFAOYSA-N
XLogP4.32
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal with MolForge

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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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal?
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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal (CID 170092578) is 2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal.
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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal?
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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal is CCC(C=O)c1cc2n(c(=O)c1COC)CC1C2=Nc2cc(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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal?
The InChIKey is DYCQNIGEBNHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/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/h8-9,11,14,16,18H,4-7,10,12H2,1-3H3.
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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal?
2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-6,8,10,12,14,16(20)-hexaen-7-yl]butanal has a molecular weight of 422.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-6,8,10,12,14,16(20)-hexaen-7-yl]butanal is sourced from PubChem (CID 170092578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).