N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide

C24H26F3N5O4 — CID 147494534

IUPACN-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(C(N)=C(C(N)=O)/C(N)=N/C2CCOCC2)c(F)c1F
InChIInChI=1S/C24H26F3N5O4/c1-35-17-5-3-13(25)10-16(17)24(34)31-11-12-2-4-15(20(27)19(12)26)21(28)18(23(30)33)22(29)32-14-6-8-36-9-7-14/h2-5,10,14H,6-9,11,28H2,1H3,(H2,29,32)(H2,30,33)(H,31,34)
InChIKeyBAGWEQZDXYAUIV-UHFFFAOYSA-N
MW505.50 g/mol
LogP1.73
Rot. Bonds8

About N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 147494534) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID147494534
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC NameN-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(C(N)=C(C(N)=O)/C(N)=N/C2CCOCC2)c(F)c1F
InChIInChI=1S/C24H26F3N5O4/c1-35-17-5-3-13(25)10-16(17)24(34)31-11-12-2-4-15(20(27)19(12)26)21(28)18(23(30)33)22(29)32-14-6-8-36-9-7-14/h2-5,10,14H,6-9,11,28H2,1H3,(H2,29,32)(H2,30,33)(H,31,34)
InChIKeyBAGWEQZDXYAUIV-UHFFFAOYSA-N
XLogP1.73
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 147494534) is N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(C(N)=C(C(N)=O)/C(N)=N/C2CCOCC2)c(F)c1F.
What is the InChIKey of N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is BAGWEQZDXYAUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c1-35-17-5-3-13(25)10-16(17)24(34)31-11-12-2-4-15(20(27)19(12)26)21(28)18(23(30)33)22(29)32-14-6-8-36-9-7-14/h2-5,10,14H,6-9,11,28H2,1H3,(H2,29,32)(H2,30,33)(H,31,34).
What are the key properties of N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 505.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1,3-diamino-2-carbamoyl-3-(oxan-4-ylimino)prop-1-enyl]-2,3-difluorophenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 147494534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).