1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea

C22H28FN5O — CID 167753294

IUPAC1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)NC1CC12CCCCC2
InChIInChI=1S/C22H28FN5O/c23-16-9-8-15(20-27-26-19-7-3-1-6-12-28(19)20)13-17(16)24-21(29)25-18-14-22(18)10-4-2-5-11-22/h8-9,13,18H,1-7,10-12,14H2,(H2,24,25,29)
InChIKeyKEHMFUQDVITUBG-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.65
Rot. Bonds3

About 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea

1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea (PubChem CID 167753294) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea.

Molecular Properties

Compound Name1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea
PubChem CID167753294
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)NC1CC12CCCCC2
InChIInChI=1S/C22H28FN5O/c23-16-9-8-15(20-27-26-19-7-3-1-6-12-28(19)20)13-17(16)24-21(29)25-18-14-22(18)10-4-2-5-11-22/h8-9,13,18H,1-7,10-12,14H2,(H2,24,25,29)
InChIKeyKEHMFUQDVITUBG-UHFFFAOYSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea with MolForge

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Related Compounds

3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120641113
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55548768
3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
CID 120612258
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea?
The IUPAC name of 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea (CID 167753294) is 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea.
What is the SMILES notation for 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea?
The canonical SMILES for 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)NC1CC12CCCCC2.
What is the InChIKey of 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea?
The InChIKey is KEHMFUQDVITUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-16-9-8-15(20-27-26-19-7-3-1-6-12-28(19)20)13-17(16)24-21(29)25-18-14-22(18)10-4-2-5-11-22/h8-9,13,18H,1-7,10-12,14H2,(H2,24,25,29).
What are the key properties of 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea?
1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea has a molecular weight of 397.50 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-spiro[2.5]octan-2-ylurea is sourced from PubChem (CID 167753294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).