N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide

C20H19FN4O3S — CID 67357945

IUPACN-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide
SMILESCCNC(=O)C(CCO)Sc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
InChIInChI=1S/C20H19FN4O3S/c1-2-22-18(27)14(6-8-26)29-20-24-16-11-4-3-10(21)9-13(11)15-12(17(16)25-20)5-7-23-19(15)28/h3-5,7,9,14,26H,2,6,8H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyFHXRMGHRAFPFDP-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.68
Rot. Bonds6

About N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide

N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide (PubChem CID 67357945) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide.

Molecular Properties

Compound NameN-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide
PubChem CID67357945
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameN-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide
SMILESCCNC(=O)C(CCO)Sc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1
InChIInChI=1S/C20H19FN4O3S/c1-2-22-18(27)14(6-8-26)29-20-24-16-11-4-3-10(21)9-13(11)15-12(17(16)25-20)5-7-23-19(15)28/h3-5,7,9,14,26H,2,6,8H2,1H3,(H,22,27)(H,23,28)(H,24,25)
InChIKeyFHXRMGHRAFPFDP-UHFFFAOYSA-N
XLogP2.68
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide?
The IUPAC name of N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide (CID 67357945) is N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide.
What is the SMILES notation for N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide?
The canonical SMILES for N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide is CCNC(=O)C(CCO)Sc1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1.
What is the InChIKey of N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide?
The InChIKey is FHXRMGHRAFPFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-2-22-18(27)14(6-8-26)29-20-24-16-11-4-3-10(21)9-13(11)15-12(17(16)25-20)5-7-23-19(15)28/h3-5,7,9,14,26H,2,6,8H2,1H3,(H,22,27)(H,23,28)(H,24,25).
What are the key properties of N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide?
N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide has a molecular weight of 414.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(15-fluoro-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-4-yl)sulfanyl]-4-hydroxybutanamide is sourced from PubChem (CID 67357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).