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

C19H28F3N5O4 — CID 118742797

IUPACN-[(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
SMILESCCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21;3-2(4,5)1(6)7/h11H,2-10,12-13H2,1H3,(H,18,24);(H,6,7)
InChIKeyBTWRFNWEIBTOOU-UHFFFAOYSA-N
MW447.46 g/mol
LogP1.80
Rot. Bonds4

About 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

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 (PubChem CID 118742797) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118742797
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC NameN-[(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
SMILESCCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21;3-2(4,5)1(6)7/h11H,2-10,12-13H2,1H3,(H,18,24);(H,6,7)
InChIKeyBTWRFNWEIBTOOU-UHFFFAOYSA-N
XLogP1.80
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BTWRFNWEIBTOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-2-6-20-7-5-10-22-15(13-20)19-14(11-16(22)23)12-18-17(24)21-8-3-4-9-21;3-2(4,5)1(6)7/h11H,2-10,12-13H2,1H3,(H,18,24);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 447.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118742797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).