[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone

C17H25FN4O2 — CID 131694960

IUPAC[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
SMILESCC1Cc2nnc(COCC3CC3)n2CCN1C(=O)C1CC(F)C1
InChIInChI=1S/C17H25FN4O2/c1-11-6-15-19-20-16(10-24-9-12-2-3-12)22(15)5-4-21(11)17(23)13-7-14(18)8-13/h11-14H,2-10H2,1H3
InChIKeyLCVKXDJXGGQCKI-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.73
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone

[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone (PubChem CID 131694960) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
PubChem CID131694960
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone
SMILESCC1Cc2nnc(COCC3CC3)n2CCN1C(=O)C1CC(F)C1
InChIInChI=1S/C17H25FN4O2/c1-11-6-15-19-20-16(10-24-9-12-2-3-12)22(15)5-4-21(11)17(23)13-7-14(18)8-13/h11-14H,2-10H2,1H3
InChIKeyLCVKXDJXGGQCKI-UHFFFAOYSA-N
XLogP1.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone (CID 131694960) is [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone is CC1Cc2nnc(COCC3CC3)n2CCN1C(=O)C1CC(F)C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone?
The InChIKey is LCVKXDJXGGQCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-11-6-15-19-20-16(10-24-9-12-2-3-12)22(15)5-4-21(11)17(23)13-7-14(18)8-13/h11-14H,2-10H2,1H3.
What are the key properties of [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone?
[3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone has a molecular weight of 336.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-8-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-(3-fluorocyclobutyl)methanone is sourced from PubChem (CID 131694960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).