1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine

C25H26F3N5 — CID 137401058

IUPAC1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine
SMILESC=C(NCCc1ccncc1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C25H26F3N5/c1-18(30-14-11-19-9-12-29-13-10-19)33-16-4-15-32(2)23-8-7-22(31-24(23)33)20-5-3-6-21(17-20)25(26,27)28/h3,5-10,12-13,17,30H,1,4,11,14-16H2,2H3
InChIKeyHEFRVBRQUQEVKG-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.11
Rot. Bonds6

About 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine

1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine (PubChem CID 137401058) has the molecular formula C25H26F3N5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine.

Molecular Properties

Compound Name1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine
PubChem CID137401058
Molecular FormulaC25H26F3N5
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine
SMILESC=C(NCCc1ccncc1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C25H26F3N5/c1-18(30-14-11-19-9-12-29-13-10-19)33-16-4-15-32(2)23-8-7-22(31-24(23)33)20-5-3-6-21(17-20)25(26,27)28/h3,5-10,12-13,17,30H,1,4,11,14-16H2,2H3
InChIKeyHEFRVBRQUQEVKG-UHFFFAOYSA-N
XLogP5.11
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine?
The IUPAC name of 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine (CID 137401058) is 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine.
What is the SMILES notation for 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine?
The canonical SMILES for 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine is C=C(NCCc1ccncc1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine?
The InChIKey is HEFRVBRQUQEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5/c1-18(30-14-11-19-9-12-29-13-10-19)33-16-4-15-32(2)23-8-7-22(31-24(23)33)20-5-3-6-21(17-20)25(26,27)28/h3,5-10,12-13,17,30H,1,4,11,14-16H2,2H3.
What are the key properties of 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine?
1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine has a molecular weight of 453.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(2-pyridin-4-ylethyl)ethenamine is sourced from PubChem (CID 137401058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).