(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

C24H25FN4O2 — CID 55549075

IUPAC(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(/C=C/C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C24H25FN4O2/c1-15-13-18(15)21-10-7-17(31-21)8-11-23(30)26-20-14-16(6-9-19(20)25)24-28-27-22-5-3-2-4-12-29(22)24/h6-11,14-15,18H,2-5,12-13H2,1H3,(H,26,30)/b11-8+
InChIKeyJFAKZXZMKUMEDX-DHZHZOJOSA-N
MW420.49 g/mol
LogP5.18
Rot. Bonds5

About (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (PubChem CID 55549075) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
PubChem CID55549075
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
SMILESCC1CC1c1ccc(/C=C/C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C24H25FN4O2/c1-15-13-18(15)21-10-7-17(31-21)8-11-23(30)26-20-14-16(6-9-19(20)25)24-28-27-22-5-3-2-4-12-29(22)24/h6-11,14-15,18H,2-5,12-13H2,1H3,(H,26,30)/b11-8+
InChIKeyJFAKZXZMKUMEDX-DHZHZOJOSA-N
XLogP5.18
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (CID 55549075) is (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is CC1CC1c1ccc(/C=C/C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1.
What is the InChIKey of (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
The InChIKey is JFAKZXZMKUMEDX-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-15-13-18(15)21-10-7-17(31-21)8-11-23(30)26-20-14-16(6-9-19(20)25)24-28-27-22-5-3-2-4-12-29(22)24/h6-11,14-15,18H,2-5,12-13H2,1H3,(H,26,30)/b11-8+.
What are the key properties of (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?
(E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 55549075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).