N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C25H23ClFN5O4 — CID 66594380

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCN(Cc3ccccn3)C1C2
InChIInChI=1S/C25H23ClFN5O4/c26-18-7-3-5-15(20(18)27)11-29-24(35)17-13-31-14-19-30(12-16-6-1-2-8-28-16)9-4-10-32(19)25(36)21(31)23(34)22(17)33/h1-3,5-8,13,19,34H,4,9-12,14H2,(H,29,35)
InChIKeyGYJJQRYDLWMOFY-UHFFFAOYSA-N
MW511.94 g/mol
LogP2.36
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 66594380) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID66594380
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCN(Cc3ccccn3)C1C2
InChIInChI=1S/C25H23ClFN5O4/c26-18-7-3-5-15(20(18)27)11-29-24(35)17-13-31-14-19-30(12-16-6-1-2-8-28-16)9-4-10-32(19)25(36)21(31)23(34)22(17)33/h1-3,5-8,13,19,34H,4,9-12,14H2,(H,29,35)
InChIKeyGYJJQRYDLWMOFY-UHFFFAOYSA-N
XLogP2.36
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 54683279
CID 54683279
CID 54683358
CID 54683358
CID 54683441
CID 54683441
CID 54683525
CID 54683525
CID 54683624
CID 54683624
CID 54686525
CID 54686525
CID 54705337
CID 54705337
CID 54705416
CID 54705416
CID 54705425
CID 54705425
CID 57731844
CID 57731844
CID 54707932
CID 54707932
CID 54683499
CID 54683499

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 66594380) is N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is O=C(NCc1cccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1CCCN(Cc3ccccn3)C1C2.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is GYJJQRYDLWMOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-18-7-3-5-15(20(18)27)11-29-24(35)17-13-31-14-19-30(12-16-6-1-2-8-28-16)9-4-10-32(19)25(36)21(31)23(34)22(17)33/h1-3,5-8,13,19,34H,4,9-12,14H2,(H,29,35).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 511.94 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-4-(pyridin-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 66594380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).