1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C17H23N3OS — CID 97381667

IUPAC1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESc1csc(CN2CCCn3cnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C17H23N3OS/c1-3-15(22-8-1)9-19-6-2-7-20-13-18-16(17(20)10-19)12-21-11-14-4-5-14/h1,3,8,13-14H,2,4-7,9-12H2
InChIKeyAVKWVWTVFRHSIJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.28
Rot. Bonds6

About 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97381667) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97381667
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESc1csc(CN2CCCn3cnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C17H23N3OS/c1-3-15(22-8-1)9-19-6-2-7-20-13-18-16(17(20)10-19)12-21-11-14-4-5-14/h1,3,8,13-14H,2,4-7,9-12H2
InChIKeyAVKWVWTVFRHSIJ-UHFFFAOYSA-N
XLogP3.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97381667) is 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is c1csc(CN2CCCn3cnc(COCC4CC4)c3C2)c1.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is AVKWVWTVFRHSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-3-15(22-8-1)9-19-6-2-7-20-13-18-16(17(20)10-19)12-21-11-14-4-5-14/h1,3,8,13-14H,2,4-7,9-12H2.
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 317.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).