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

C20H21FN4O2 — CID 37179063

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide
SMILESO=C(CCc1ccco1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H21FN4O2/c21-17-9-7-14(22-19(26)10-8-15-5-4-12-27-15)13-16(17)20-24-23-18-6-2-1-3-11-25(18)20/h4-5,7,9,12-13H,1-3,6,8,10-11H2,(H,22,26)
InChIKeyDLIVQXPIACQQQP-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.97
Rot. Bonds5

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide (PubChem CID 37179063) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide
PubChem CID37179063
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide
SMILESO=C(CCc1ccco1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H21FN4O2/c21-17-9-7-14(22-19(26)10-8-15-5-4-12-27-15)13-16(17)20-24-23-18-6-2-1-3-11-25(18)20/h4-5,7,9,12-13H,1-3,6,8,10-11H2,(H,22,26)
InChIKeyDLIVQXPIACQQQP-UHFFFAOYSA-N
XLogP3.97
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide (CID 37179063) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide is O=C(CCc1ccco1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide?
The InChIKey is DLIVQXPIACQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-17-9-7-14(22-19(26)10-8-15-5-4-12-27-15)13-16(17)20-24-23-18-6-2-1-3-11-25(18)20/h4-5,7,9,12-13H,1-3,6,8,10-11H2,(H,22,26).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide has a molecular weight of 368.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 37179063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).