3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide

C14H21N5O2 — CID 97467200

IUPAC3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
SMILESNC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1
InChIInChI=1S/C14H21N5O2/c15-14(21)18-4-3-12-16-8-11(19(12)6-5-18)9-17-13(20)7-10-1-2-10/h8,10H,1-7,9H2,(H2,15,21)(H,17,20)
InChIKeyWHPUBHBKEWVVPS-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.24
Rot. Bonds4

About 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide

3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide (PubChem CID 97467200) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
PubChem CID97467200
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
SMILESNC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1
InChIInChI=1S/C14H21N5O2/c15-14(21)18-4-3-12-16-8-11(19(12)6-5-18)9-17-13(20)7-10-1-2-10/h8,10H,1-7,9H2,(H2,15,21)(H,17,20)
InChIKeyWHPUBHBKEWVVPS-UHFFFAOYSA-N
XLogP0.24
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide (CID 97467200) is 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide is NC(=O)N1CCc2ncc(CNC(=O)CC3CC3)n2CC1.
What is the InChIKey of 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The InChIKey is WHPUBHBKEWVVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c15-14(21)18-4-3-12-16-8-11(19(12)6-5-18)9-17-13(20)7-10-1-2-10/h8,10H,1-7,9H2,(H2,15,21)(H,17,20).
What are the key properties of 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyclopropylacetyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 97467200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).