5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine

C21H19F3N4 — CID 167492676

IUPAC5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
SMILESC/C=C(\C=N\C)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21
InChIInChI=1S/C21H19F3N4/c1-3-13(11-26-2)17-10-14(21(22,23)24)4-5-15(17)20-16-6-8-27-12-18(16)19(25)7-9-28-20/h3-8,10-12H,9,25H2,1-2H3/b13-3+,26-11+
InChIKeyQKOOQRBFRSXWOI-CUMFJFCWSA-N
MW384.41 g/mol
LogP4.35
Rot. Bonds3

About 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine

5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine (PubChem CID 167492676) has the molecular formula C21H19F3N4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine.

Molecular Properties

Compound Name5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
PubChem CID167492676
Molecular FormulaC21H19F3N4
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
SMILESC/C=C(\C=N\C)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21
InChIInChI=1S/C21H19F3N4/c1-3-13(11-26-2)17-10-14(21(22,23)24)4-5-15(17)20-16-6-8-27-12-18(16)19(25)7-9-28-20/h3-8,10-12H,9,25H2,1-2H3/b13-3+,26-11+
InChIKeyQKOOQRBFRSXWOI-CUMFJFCWSA-N
XLogP4.35
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The IUPAC name of 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine (CID 167492676) is 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine.
What is the SMILES notation for 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The canonical SMILES for 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine is C/C=C(\C=N\C)c1cc(C(F)(F)F)ccc1C1=NCC=C(N)c2cnccc21.
What is the InChIKey of 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
The InChIKey is QKOOQRBFRSXWOI-CUMFJFCWSA-N. The full InChI is InChI=1S/C21H19F3N4/c1-3-13(11-26-2)17-10-14(21(22,23)24)4-5-15(17)20-16-6-8-27-12-18(16)19(25)7-9-28-20/h3-8,10-12H,9,25H2,1-2H3/b13-3+,26-11+.
What are the key properties of 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine?
5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine has a molecular weight of 384.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine is sourced from PubChem (CID 167492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).