N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N4O4S — CID 118744635

IUPACN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cc(=O)n2c(n1)CN(CC1CC1)CCC2)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-17-8-15(9-19-18(24)14-4-7-25-12-14)20-16-11-21(10-13-2-3-13)5-1-6-22(16)17;3-2(4,5)1(6)7/h4,7-8,12-13H,1-3,5-6,9-11H2,(H,19,24);(H,6,7)
InChIKeyHAHRETPXVMKJOO-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.48
Rot. Bonds5

About N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744635) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744635
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cc(=O)n2c(n1)CN(CC1CC1)CCC2)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.C2HF3O2/c23-17-8-15(9-19-18(24)14-4-7-25-12-14)20-16-11-21(10-13-2-3-13)5-1-6-22(16)17;3-2(4,5)1(6)7/h4,7-8,12-13H,1-3,5-6,9-11H2,(H,19,24);(H,6,7)
InChIKeyHAHRETPXVMKJOO-UHFFFAOYSA-N
XLogP2.48
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118744635) is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cc(=O)n2c(n1)CN(CC1CC1)CCC2)c1ccsc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HAHRETPXVMKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.C2HF3O2/c23-17-8-15(9-19-18(24)14-4-7-25-12-14)20-16-11-21(10-13-2-3-13)5-1-6-22(16)17;3-2(4,5)1(6)7/h4,7-8,12-13H,1-3,5-6,9-11H2,(H,19,24);(H,6,7).
What are the key properties of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).