N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide

C16H21N5O — CID 97413597

IUPACN-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
SMILESO=C(NC1CC1)N1CCCn2cnc(Cn3cccc3)c2C1
InChIInChI=1S/C16H21N5O/c22-16(18-13-4-5-13)20-8-3-9-21-12-17-14(15(21)11-20)10-19-6-1-2-7-19/h1-2,6-7,12-13H,3-5,8-11H2,(H,18,22)
InChIKeyJBVXSGZXSXQPTD-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.81
Rot. Bonds3

About N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide

N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide (PubChem CID 97413597) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
PubChem CID97413597
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
SMILESO=C(NC1CC1)N1CCCn2cnc(Cn3cccc3)c2C1
InChIInChI=1S/C16H21N5O/c22-16(18-13-4-5-13)20-8-3-9-21-12-17-14(15(21)11-20)10-19-6-1-2-7-19/h1-2,6-7,12-13H,3-5,8-11H2,(H,18,22)
InChIKeyJBVXSGZXSXQPTD-UHFFFAOYSA-N
XLogP1.81
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The IUPAC name of N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide (CID 97413597) is N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The canonical SMILES for N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide is O=C(NC1CC1)N1CCCn2cnc(Cn3cccc3)c2C1.
What is the InChIKey of N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The InChIKey is JBVXSGZXSXQPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c22-16(18-13-4-5-13)20-8-3-9-21-12-17-14(15(21)11-20)10-19-6-1-2-7-19/h1-2,6-7,12-13H,3-5,8-11H2,(H,18,22).
What are the key properties of N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide is sourced from PubChem (CID 97413597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).