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

C19H28F3N5O4 — CID 155826949

IUPACN-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(C(=O)NC1CCCC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-14-10-16(23)22-9-5-8-21(12-15(22)18-14)17(24)19-13-6-3-4-7-13;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyBQTUKZZJWBVSBO-UHFFFAOYSA-N
MW447.46 g/mol
LogP1.80
Rot. Bonds3

About 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

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 (PubChem CID 155826949) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826949
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC NameN-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cc(=O)n2c(n1)CN(C(=O)NC1CCCC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-14-10-16(23)22-9-5-8-21(12-15(22)18-14)17(24)19-13-6-3-4-7-13;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3,(H,19,24);(H,6,7)
InChIKeyBQTUKZZJWBVSBO-UHFFFAOYSA-N
XLogP1.80
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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
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
1,1-Dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155854107
N-cyclopentyl-2-[(dimethylamino)methyl]-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97467687

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)Cc1cc(=O)n2c(n1)CN(C(=O)NC1CCCC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BQTUKZZJWBVSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-14-10-16(23)22-9-5-8-21(12-15(22)18-14)17(24)19-13-6-3-4-7-13;3-2(4,5)1(6)7/h10,13H,3-9,11-12H2,1-2H3,(H,19,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 447.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155826949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).