(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

C25H27F3N4O4 — CID 24891557

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN[C@H](C)CN3)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-15-11-25-23-18(13-24-15)10-17(12-26-23)8-9-22(28)27(3)14-21-16(2)19-6-4-5-7-20(19)29-21;3-2(4,5)1(6)7/h4-10,12,15,24H,11,13-14H2,1-3H3,(H,25,26);(H,6,7)/b9-8+;/t15-;/m1./s1
InChIKeyAOVIKGVBACAFRB-VWUNKNEVSA-N
MW504.51 g/mol
LogP4.34
Rot. Bonds4

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 24891557) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID24891557
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN[C@H](C)CN3)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O2.C2HF3O2/c1-15-11-25-23-18(13-24-15)10-17(12-26-23)8-9-22(28)27(3)14-21-16(2)19-6-4-5-7-20(19)29-21;3-2(4,5)1(6)7/h4-10,12,15,24H,11,13-14H2,1-3H3,(H,25,26);(H,6,7)/b9-8+;/t15-;/m1./s1
InChIKeyAOVIKGVBACAFRB-VWUNKNEVSA-N
XLogP4.34
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 24891557) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN[C@H](C)CN3)oc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is AOVIKGVBACAFRB-VWUNKNEVSA-N. The full InChI is InChI=1S/C23H26N4O2.C2HF3O2/c1-15-11-25-23-18(13-24-15)10-17(12-26-23)8-9-22(28)27(3)14-21-16(2)19-6-4-5-7-20(19)29-21;3-2(4,5)1(6)7/h4-10,12,15,24H,11,13-14H2,1-3H3,(H,25,26);(H,6,7)/b9-8+;/t15-;/m1./s1.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(3R)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).