N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 155825161

IUPACN-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c22-18(19-10-14-3-4-14)15-11-20-7-1-2-17(20)13-21(12-15)16-5-8-23-9-6-16;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2,(H,19,22);(H,6,7)
InChIKeyKOXKWXNYUSZOCK-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.26
Rot. Bonds4

About N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155825161) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155825161
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC NameN-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)C1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c22-18(19-10-14-3-4-14)15-11-20-7-1-2-17(20)13-21(12-15)16-5-8-23-9-6-16;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2,(H,19,22);(H,6,7)
InChIKeyKOXKWXNYUSZOCK-UHFFFAOYSA-N
XLogP2.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155825161) is N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)C1CN(C2CCOCC2)Cc2cccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KOXKWXNYUSZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c22-18(19-10-14-3-4-14)15-11-20-7-1-2-17(20)13-21(12-15)16-5-8-23-9-6-16;3-2(4,5)1(6)7/h1-2,7,14-16H,3-6,8-13H2,(H,19,22);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).