N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide

C25H30FN3O4 — CID 167000453

IUPACN'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)CC[C@@H](CCC/N=C(/N)CF)c1ncc(C)o1
InChIInChI=1S/C25H30FN3O4/c1-16-15-29-25(33-16)17(7-5-11-28-24(27)14-26)9-10-21(30)20-12-18-6-4-8-22(31-2)19(18)13-23(20)32-3/h4,6,8,12-13,15,17H,5,7,9-11,14H2,1-3H3,(H2,27,28)/t17-/m1/s1
InChIKeyYHFCLBGXMQXOSL-QGZVFWFLSA-N
MW455.53 g/mol
LogP5.01
Rot. Bonds12

About N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide

N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide (PubChem CID 167000453) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide.

Molecular Properties

Compound NameN'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide
PubChem CID167000453
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC NameN'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide
SMILESCOc1cc2c(OC)cccc2cc1C(=O)CC[C@@H](CCC/N=C(/N)CF)c1ncc(C)o1
InChIInChI=1S/C25H30FN3O4/c1-16-15-29-25(33-16)17(7-5-11-28-24(27)14-26)9-10-21(30)20-12-18-6-4-8-22(31-2)19(18)13-23(20)32-3/h4,6,8,12-13,15,17H,5,7,9-11,14H2,1-3H3,(H2,27,28)/t17-/m1/s1
InChIKeyYHFCLBGXMQXOSL-QGZVFWFLSA-N
XLogP5.01
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide?
The IUPAC name of N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide (CID 167000453) is N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide.
What is the SMILES notation for N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide?
The canonical SMILES for N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide is COc1cc2c(OC)cccc2cc1C(=O)CC[C@@H](CCC/N=C(/N)CF)c1ncc(C)o1.
What is the InChIKey of N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide?
The InChIKey is YHFCLBGXMQXOSL-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-16-15-29-25(33-16)17(7-5-11-28-24(27)14-26)9-10-21(30)20-12-18-6-4-8-22(31-2)19(18)13-23(20)32-3/h4,6,8,12-13,15,17H,5,7,9-11,14H2,1-3H3,(H2,27,28)/t17-/m1/s1.
What are the key properties of N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide?
N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide has a molecular weight of 455.53 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-7-(3,5-dimethoxynaphthalen-2-yl)-4-(5-methyl-1,3-oxazol-2-yl)-7-oxoheptyl]-2-fluoroethanimidamide is sourced from PubChem (CID 167000453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).