N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

C21H30F3N5O4 — CID 155826666

IUPACN-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.C2HF3O2/c25-18-12-16(13-22-8-3-4-9-22)20-17-14-23(10-5-11-24(17)18)19(26)21-15-6-1-2-7-15;3-2(4,5)1(6)7/h12,15H,1-11,13-14H2,(H,21,26);(H,6,7)
InChIKeyZBUGZGZSQDAKFG-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.33
Rot. Bonds3

About N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826666) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826666
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC NameN-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O2.C2HF3O2/c25-18-12-16(13-22-8-3-4-9-22)20-17-14-23(10-5-11-24(17)18)19(26)21-15-6-1-2-7-15;3-2(4,5)1(6)7/h12,15H,1-11,13-14H2,(H,21,26);(H,6,7)
InChIKeyZBUGZGZSQDAKFG-UHFFFAOYSA-N
XLogP2.33
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118742797
N-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155826949
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155853749
9-(Pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 171672910
N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97390412

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155826666) is N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZBUGZGZSQDAKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.C2HF3O2/c25-18-12-16(13-22-8-3-4-9-22)20-17-14-23(10-5-11-24(17)18)19(26)21-15-6-1-2-7-15;3-2(4,5)1(6)7/h12,15H,1-11,13-14H2,(H,21,26);(H,6,7).
What are the key properties of N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).