[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone

C17H21N3O3 — CID 97381679

IUPAC[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCn2cnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N3O3/c21-17(14-4-7-22-10-14)19-5-1-6-20-12-18-15(16(20)8-19)11-23-9-13-2-3-13/h4,7,10,12-13H,1-3,5-6,8-9,11H2
InChIKeyWCTVOPUVSSDGAF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.45
Rot. Bonds5

About [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone

[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone (PubChem CID 97381679) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone
PubChem CID97381679
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCCn2cnc(COCC3CC3)c2C1
InChIInChI=1S/C17H21N3O3/c21-17(14-4-7-22-10-14)19-5-1-6-20-12-18-15(16(20)8-19)11-23-9-13-2-3-13/h4,7,10,12-13H,1-3,5-6,8-9,11H2
InChIKeyWCTVOPUVSSDGAF-UHFFFAOYSA-N
XLogP2.45
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone?
The IUPAC name of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone (CID 97381679) is [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone?
The canonical SMILES for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCCn2cnc(COCC3CC3)c2C1.
What is the InChIKey of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone?
The InChIKey is WCTVOPUVSSDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(14-4-7-22-10-14)19-5-1-6-20-12-18-15(16(20)8-19)11-23-9-13-2-3-13/h4,7,10,12-13H,1-3,5-6,8-9,11H2.
What are the key properties of [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone?
[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 97381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).