N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C20H26FN5O2 — CID 50949973

IUPACN-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCn3nc(C(=O)NCCN(C)C)cc3C2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-14-11-15(5-6-17(14)21)20(28)25-8-4-9-26-16(13-25)12-18(23-26)19(27)22-7-10-24(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,27)
InChIKeyJOTGSUCIWGERSH-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.67
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 50949973) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID50949973
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1cc(C(=O)N2CCCn3nc(C(=O)NCCN(C)C)cc3C2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-14-11-15(5-6-17(14)21)20(28)25-8-4-9-26-16(13-25)12-18(23-26)19(27)22-7-10-24(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,27)
InChIKeyJOTGSUCIWGERSH-UHFFFAOYSA-N
XLogP1.67
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 50949973) is N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cc(C(=O)N2CCCn3nc(C(=O)NCCN(C)C)cc3C2)ccc1F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is JOTGSUCIWGERSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-14-11-15(5-6-17(14)21)20(28)25-8-4-9-26-16(13-25)12-18(23-26)19(27)22-7-10-24(2)3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(4-fluoro-3-methylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 50949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).